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(-) Description

Title :  DISCOVERY OF PYRIMIDINE ISOXAZOLES INHA IN COMPLEX WITH COMPOUND 23
 
Authors :  J. A. Read, H. Gingell, P. Madhavapeddi, S. Ghorpade, S. Cowan
Date :  05 Aug 14  (Deposition) - 30 Sep 15  (Release) - 30 Sep 15  (Revision)
Method :  X-RAY DIFFRACTION
Resolution :  1.73
Chains :  Asym./Biol. Unit :  A,B,C,D
Keywords :  Oxidoreductase, Inha, Acp Enoyl Reductase, Fblg, Pyrimidine Isoxazole (Keyword Search: [Gene Ontology, PubMed, Web (Google)] )
 
Reference :  P. Madhavapeddi, R. R. Kale, S. D. Cowen, S. R. Ghorpade, G. Davies, E. V. Bellale, M. G. Kale, A. Srivastava, L. Spadola, A. Kawatkar, A. V. Raichurkar, M. Tonge, R. Nandishaiah, S. Guptha, A. Narayan, H. Gingell, D. Plant, S. Landge, S. Menasinakai, K. R. Prabhakar, V. Achar, A. Ambady, V. K. Sambandamurthy, V. Ramachandran, V. Panduga, J. Reddy, C. N. N. Kumar, P. Kaur, R. Shandil, P. S. Iyer, S. Narayanan, J. A. Read
Hitting The Target In More Than One Way: Novel, Direct Inhibitors Of Mycobacterium Tuberculosis Enoyl Acp Reductase
To Be Published
PubMed: search

(-) Compounds

Molecule 1 - ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH]
    Chains: A, B, C, D
    EC Number: 1.3.1.9
    Engineered: YES
    Expression System: ESCHERICHIA COLI
    Expression System Strain: BL21
    Expression System Taxid: 511693
    Expression System Variant: STAR
    Organism Scientific: MYCOBACTERIUM TUBERCULOSIS
    Organism Taxid: 83332
    Strain: H37RV
    Synonym: ENOYL-ACYL CARRIER PROTEIN REDUCTASE

 Structural Features

(-) Chains, Units

  1234
Asymmetric/Biological Unit : ABCD

Summary Information (see also Sequences/Alignments below)

(-) Ligands, Modified Residues, Ions  (2, 8)

Asymmetric/Biological Unit (2, 8)
No.NameCountTypeFull Name
1KXU4Ligand/Ion5-{[(4,6-DIMETHYLPYRIMIDIN-2-YL)SULFANYL]METHYL}-N-[(2-METHYLPYRIDIN-4-YL)METHYL]-1,2-OXAZOLE-3-CARBOXAMIDE
2NAD4Ligand/IonNICOTINAMIDE-ADENINE-DINUCLEOTIDE

(-) Sites  (8, 8)

Asymmetric Unit (8, 8)
No.NameEvidenceResiduesDescription
1AC1SOFTWAREGLY A:14 , ILE A:15 , ILE A:16 , SER A:20 , ILE A:21 , PHE A:41 , LEU A:63 , ASP A:64 , VAL A:65 , SER A:94 , ILE A:95 , GLY A:96 , ILE A:122 , MET A:147 , ASP A:148 , PHE A:149 , LYS A:165 , ALA A:191 , GLY A:192 , PRO A:193 , ILE A:194 , THR A:196 , KXU A:1271 , HOH A:2010 , HOH A:2011 , HOH A:2012 , HOH A:2013 , HOH A:2051 , HOH A:2096 , HOH A:2152 , HOH A:2174 , HOH A:2224 , HOH A:2225BINDING SITE FOR RESIDUE NAD A1270
2AC2SOFTWAREGLY B:14 , ILE B:15 , ILE B:16 , SER B:20 , ILE B:21 , PHE B:41 , LEU B:63 , ASP B:64 , VAL B:65 , SER B:94 , ILE B:95 , GLY B:96 , ILE B:122 , MET B:147 , ASP B:148 , PHE B:149 , LYS B:165 , ALA B:191 , PRO B:193 , ILE B:194 , THR B:196 , MET B:199 , KXU B:1271 , HOH B:2016 , HOH B:2017 , HOH B:2018 , HOH B:2020 , HOH B:2074 , HOH B:2118 , HOH B:2166 , HOH B:2190 , HOH B:2236 , HOH B:2237 , HOH B:2238BINDING SITE FOR RESIDUE NAD B1270
3AC3SOFTWAREGLY C:14 , ILE C:15 , ILE C:16 , SER C:20 , ILE C:21 , PHE C:41 , LEU C:63 , ASP C:64 , VAL C:65 , SER C:94 , ILE C:95 , GLY C:96 , ILE C:122 , MET C:147 , ASP C:148 , PHE C:149 , LYS C:165 , ALA C:191 , GLY C:192 , PRO C:193 , ILE C:194 , THR C:196 , KXU C:1271 , HOH C:2014 , HOH C:2015 , HOH C:2016 , HOH C:2017 , HOH C:2071 , HOH C:2111 , HOH C:2162 , HOH C:2180 , HOH C:2208 , HOH C:2209 , HOH C:2210BINDING SITE FOR RESIDUE NAD C1270
4AC4SOFTWAREGLY D:14 , ILE D:15 , ILE D:16 , SER D:20 , ILE D:21 , PHE D:41 , LEU D:63 , ASP D:64 , VAL D:65 , SER D:94 , ILE D:95 , GLY D:96 , ILE D:122 , MET D:147 , ASP D:148 , LYS D:165 , ALA D:191 , GLY D:192 , PRO D:193 , ILE D:194 , THR D:196 , MET D:199 , KXU D:1271 , HOH D:2013 , HOH D:2014 , HOH D:2015 , HOH D:2018 , HOH D:2064 , HOH D:2104 , HOH D:2197 , HOH D:2198BINDING SITE FOR RESIDUE NAD D1270
5AC5SOFTWAREGLY A:96 , PHE A:97 , MET A:98 , MET A:103 , NAD A:1270 , HOH A:2174 , GLN D:100 , ALA D:206 , KXU D:1271BINDING SITE FOR RESIDUE KXU A1271
6AC6SOFTWAREGLY B:96 , PHE B:97 , MET B:98 , MET B:161 , ALA B:198 , MET B:199 , NAD B:1270 , HOH B:2239BINDING SITE FOR RESIDUE KXU B1271
7AC7SOFTWAREGLY C:96 , PHE C:97 , MET C:98 , GLN C:100 , PHE C:149 , MET C:161 , NAD C:1270BINDING SITE FOR RESIDUE KXU C1271
8AC8SOFTWAREKXU A:1271 , GLY D:96 , PHE D:97 , MET D:98 , GLN D:100 , MET D:103 , NAD D:1270 , HOH D:2165BINDING SITE FOR RESIDUE KXU D1271

(-) SS Bonds  (0, 0)

(no "SS Bond" information available for 4UVI)

(-) Cis Peptide Bonds  (0, 0)

(no "Cis Peptide Bond" information available for 4UVI)

 Sequence-Structure Mapping

(-) SAPs(SNPs)/Variants  (0, 0)

(no "SAP(SNP)/Variant" information available for 4UVI)

(-) PROSITE Motifs  (0, 0)

(no "PROSITE Motif" information available for 4UVI)

(-) Exons   (0, 0)

(no "Exon" information available for 4UVI)

(-) Sequences/Alignments

Asymmetric/Biological Unit
   Reformat: Number of residues per line =  ('0' or empty: single-line sequence representation)
  Number of residues per labelling interval =   
  UniProt sequence: complete  aligned part    
   Show mapping: SCOP domains CATH domains Pfam domains Secondary structure (by author)
SAPs(SNPs) PROSITE motifs Exons
(details for a mapped element are shown in a popup box when the mouse pointer rests over it) 
Chain A from PDB  Type:PROTEIN  Length:261
                                                                                                                                                                                                                                                                                                     
               SCOP domains --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author .......eeeee......hhhhhhhhhhhhh..eeeeee..hhhhhhhhhh.......eee....hhhhhhhhhhhhhhhhh....eeeeee.............hhhhhhhhhhhhhhhhhhhhhhhhhhhhh..eeeeeeeeeee.........hhhhhhhhhhhhhhhhhhhhhhhh...eeeeeee.........hhhhhhhhhhhhhhhhhhh........hhhhhhhhhhhhh........eeeee..hhhh... Sec.struct. author
                 SAPs(SNPs) --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 4uvi A   2 TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL 269
                                    11        21        31        41        51        61        71        81        91       101       111       121       131       141       151       161       171       181       191     ||208       218       228       238       248       258       268 
                                                                                                                                                                                                                             197|                                                                
                                                                                                                                                                                                                              205                                                                


Chain B from PDB  Type:PROTEIN  Length:267
                                                                                                                                                                                                                                                                                                           
               SCOP domains --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author .......eeeee......hhhhhhhhhhhhh..eeeeee..hhhhhhhhhh.......eee....hhhhhhhhhhhhhhhhh....eeeeee.....hhhhh...hhhhhhhhhhhhhhhhhhhhhhhhhhhhh..eeeeeeeeeee.........hhhhhhhhhhhhhhhhhhhhhhhh...eeeeeee....hhhhhhhhh..hhhhhhhhhhhhhhhhhhh........hhhhhhhhhhhhh........eeeee..hhhh... Sec.struct. author
                 SAPs(SNPs) --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 4uvi B   2 TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGAGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL 269
                                    11        21        31        41        51        61        71        81        91       101       111       121       131       141       151       161       171       181       191       201    || 212       222       232       242       252       262       
                                                                                                                                                                                                                                      206|                                                             
                                                                                                                                                                                                                                       208                                                             


Chain C from PDB  Type:PROTEIN  Length:249
                                                                                                                                                                                                                                                                                         
               SCOP domains --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author .......eeeee......hhhhhhhhhhhhh..eeeeee..hhhhhhhhhh.......eee....hhhhhhhhhhhhhhhhh....eeeeee.............hhhhhhhhhhhhhhhhhhhhhhhhhhhhh..eeeeeeeeeee.........hhhhhhhhhhhhhhhhhhhhhhhh...eeeeeee.....hhhhhhhhhhh........hhhhhhhhhhhhh........eeeee..hhhh... Sec.struct. author
                 SAPs(SNPs) --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 4uvi C   2 TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL 269
                                    11        21        31        41        51        61        71        81        91       101       111       121       131       141       151       161       171       181       191    || 220       230       240       250       260         
                                                                                                                                                                                                                            196|                                                     
                                                                                                                                                                                                                             216                                                     


Chain D from PDB  Type:PROTEIN  Length:264
                                                                                                                                                                                                                                                                                                        
               SCOP domains ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ SCOP domains
               CATH domains ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ CATH domains
               Pfam domains ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ Pfam domains
         Sec.struct. author .......eeeee......hhhhhhhhhhhhh..eeeeee..hhhhhh.......eee....hhhhhhhhhhhhhhhhh....eeeeee.............hhhhhhhhhhhhhhhhhhhhhhhhhhhhh..eeeeeeeeeee.........hhhhhhhhhhhhhhhhhhhhhhhh...eeeeeee....hhhhhhhhhh..hhhhhhhhhhhhhhhhhhh........hhhhhhhhhhhhh........eeeee..hhhh... Sec.struct. author
                 SAPs(SNPs) ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ SAPs(SNPs)
                    PROSITE ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ PROSITE
                 Transcript ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ Transcript
                 4uvi D   2 TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL 269
                                    11        21        31        41|       55        65        75        85        95       105       115       125       135       145       155       165       175       185       195       205       215       225       235       245       255       265    
                                                                  41|                                                                                                                                                                                                                               
                                                                   46
   Legend:   → Mismatch (orange background)
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  x → Chemical Group (purple background, 'x', labelled with number + name, e.g. ACE or NH2)
  extra numbering lines below/above indicate numbering irregularities and modified residue names etc., number ends below/above '|'

 Classification and Annotation

(-) SCOP Domains  (0, 0)

(no "SCOP Domain" information available for 4UVI)

(-) CATH Domains  (0, 0)

(no "CATH Domain" information available for 4UVI)

(-) Pfam Domains  (0, 0)

(no "Pfam Domain" information available for 4UVI)

(-) Gene Ontology  (13, 17)

Asymmetric/Biological Unit(hide GO term definitions)

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 Related Entries

(-) Entries Sharing at Least One Protein Chain (UniProt ID)

UniProtKB/Swiss-Prot
        INHA_MYCTU | P9WGR1: 1bvr 1eny 1enz 1p44 1p45 1zid 2aq8 2aqh 2aqi 2aqk 2b35 2b36 2b37 2h9i 2idz 2ie0 2ieb 2ied 2nsd 2ntj 2nv6 2pr2 2x22 2x23 3fne 3fnf 3fng 3fnh 3oew 3oey 3of2 4bge 4bgi 4bii 4bqp 4bqr 4cod 4d0r 4d0s 4dqu 4dre 4dti 4ohu 4oim 4oxk 4oxn 4oxy 4oyr 4qxm 4r9r 4r9s 4trj 4trm 4trn 4tro 4tzk 4tzt 4u0j 4u0k 4uvd 4uve 4uvg 4uvh 5coq 5cp8 5cpb 5cpf 5g0s 5g0t 5g0u 5g0v 5g0w 5jfo 5mtp 5mtq 5mtr 5ugs 5ugt 5ugu
        M9TGV3_MYCTX | M9TGV3: 4tro 4uvd 4uve 4uvg 4uvh 5coq 5cp8 5cpb 5g0w

(-) Related Entries Specified in the PDB File

4uvd DISCOVERY OF PYRIMIDINE ISOXAZOLES INHA IN COMPLEX WITH COMPOUND 6
4uve DISCOVERY OF PYRIMIDINE ISOXAZOLES INHA IN COMPLEX WITH COMPOUND 9
4uvg DISCOVERY OF PYRIMIDINE ISOXAZOLES INHA IN COMPLEX WITH COMPOUND 15
4uvh DISCOVERY OF PYRIMIDINE ISOXAZOLES INHA IN COMPLEX WITH COMPOUND 10