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(-) Description

Title :  INHA IN COMPLEX WITH A DNA ENCODED LIBRARY HIT
 
Authors :  J. A. Read, J. Breed
Date :  22 Mar 16  (Deposition) - 30 Nov 16  (Release) - 21 Dec 16  (Revision)
Method :  X-RAY DIFFRACTION
Resolution :  1.74
Chains :  Asym./Biol. Unit :  A,B,C,D
Keywords :  Oxidoreductase, Inha, Acp Enoyl Reductase, Dna Encoded Library, Del, Tuberculosis (Keyword Search: [Gene Ontology, PubMed, Web (Google)] )
 
Reference :  H. H. Soutter, P. Centrella, M. A. Clark, J. W. Cuozzo, C. E. Dumelin, M. -A. Guie, S. Habeshian, A. D. Keefe, K. M. Kennedy, E. A. Sigel, D. M. Troast, Y. Zhang, A. D. Ferguson, G. Davies, E. R. Stead, J. Breed, P. Madhavapeddi, J. A. Read
Discovery Of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using Dna-Encoded Library Technology
Proc. Natl. Acad. Sci. Usa V. 113 E7780 2016
PubMed-ID: 27864515  |  Reference-DOI: 10.1073/PNAS.1610978113

(-) 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(DE3)
    Expression System Taxid: 469008
    Expression System Variant: STAR
    Organism Scientific: MYCOBACTERIUM TUBERCULOSIS
    Organism Taxid: 83332
    Strain: H37RV
    Synonym: NADH-DEPENDENT ENOYL-ACP REDUCTASE, 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, 6)

Asymmetric/Biological Unit (2, 6)
No.NameCountTypeFull Name
1EEH2Ligand/IonN-[4-[2-[(2S)-4-[2-(METHYLAMINO)-2-OXIDANYLIDENE-ETHYL]-3-OXIDANYLIDENE-2-(PHENYLMETHYL)PIPERAZIN-1-YL]-2-OXIDANYLIDENE-ETHYL]CYCLOHEXYL]-2-(3-METHYL-1-BENZOTHIOPHEN-2-YL)ETHANAMIDE
2NAD4Ligand/IonNICOTINAMIDE-ADENINE-DINUCLEOTIDE

(-) Sites  (6, 6)

Asymmetric Unit (6, 6)
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 , HOH A:2015 , HOH A:2016 , HOH A:2017 , HOH A:2018 , HOH A:2067 , HOH A:2115 , HOH A:2198 , HOH A:2249 , HOH A:2250BINDING 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 , LYS B:165 , ALA B:191 , GLY B:192 , PRO B:193 , ILE B:194 , THR B:196 , MET B:199 , EEH B:1271 , HOH B:2013 , HOH B:2014 , HOH B:2015 , HOH B:2017 , HOH B:2081 , HOH B:2126 , HOH B:2198 , HOH B:2199 , HOH B:2251 , HOH B:2253 , HOH B:2254BINDING 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 , LYS C:165 , ALA C:191 , GLY C:192 , PRO C:193 , ILE C:194 , THR C:196 , EEH C:1271 , HOH C:2018 , HOH C:2019 , HOH C:2020 , HOH C:2022 , HOH C:2069 , HOH C:2107 , HOH C:2163 , HOH C:2164 , HOH C:2195 , HOH C:2196 , HOH C:2197BINDING SITE FOR RESIDUE NAD C1270
4AC4SOFTWAREGLY D:14 , ILE D:15 , ILE D:16 , SER D:20 , ILE D:21 , 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 , HOH D:2013 , HOH D:2014 , HOH D:2015 , HOH D:2017 , HOH D:2069 , HOH D:2108 , HOH D:2166 , HOH D:2203 , HOH D:2204BINDING SITE FOR RESIDUE NAD D1270
5AC5SOFTWAREGLY B:96 , PHE B:97 , MET B:98 , GLN B:100 , TYR B:158 , MET B:199 , ALA B:206 , ILE B:215 , NAD B:1270 , HOH B:2131 , HOH B:2199BINDING SITE FOR RESIDUE EEH B1271
6AC6SOFTWAREGLY C:96 , PHE C:97 , MET C:98 , GLN C:100 , MET C:103 , TYR C:158 , ILE C:215 , NAD C:1270 , HOH C:2165BINDING SITE FOR RESIDUE EEH C1271

(-) SS Bonds  (0, 0)

(no "SS Bond" information available for 5G0S)

(-) Cis Peptide Bonds  (0, 0)

(no "Cis Peptide Bond" information available for 5G0S)

 Sequence-Structure Mapping

(-) SAPs(SNPs)/Variants  (0, 0)

(no "SAP(SNP)/Variant" information available for 5G0S)

(-) PROSITE Motifs  (0, 0)

(no "PROSITE Motif" information available for 5G0S)

(-) Exons   (0, 0)

(no "Exon" information available for 5G0S)

(-) 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:260
                                                                                                                                                                                                                                                                                                    
               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
                 5g0s A   2 TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL 269
                                    11        21        31        41        51        61        71        81        91       101       111       121       131       141       151       161       171       181       191    || 209       219       229       239       249       259       269
                                                                                                                                                                                                                            196|                                                                
                                                                                                                                                                                                                             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
                 5g0s 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:253
                                                                                                                                                                                                                                                                                             
               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.....hhhhhhhhhhhhhhh........hhhhhhhhhhhhh........eeeee..hhhh... Sec.struct. author
                 SAPs(SNPs) ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 5g0s C   2 TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL 269
                                    11        21        31        41        51        61        71        81        91       101       111       121       131       141       151       161       171       181       191    || 216       226       236       246       256       266   
                                                                                                                                                                                                                            196|                                                         
                                                                                                                                                                                                                             212                                                         


Chain D from PDB  Type:PROTEIN  Length:263
                                                                                                                                                                                                                                                                                                       
               SCOP domains ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author ......eeeee......hhhhhhhhhhhhh..eeeeee.hhhhhhh.......eee....hhhhhhhhhhhhhhhhh....eeeeee.............hhhhhhhhhhhhhhhhhhhhhhhhhhhhh..eeeeeeeeeee.........hhhhhhhhhhhhhhhhhhhhhhhh...eeeeeee....hhhhhhhhh...hhhhhhhhhhhhhhhhhhh........hhhhhhhhhhhhh........eeeee..hhhh... Sec.struct. author
                 SAPs(SNPs) ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 5g0s D   3 GLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL 269
                                    12        22        32        46        56        66        76        86        96       106       116       126       136       146       156       166       176       186       196       206       216       226       236       246       256       266   
                                                                 41|                                                                                                                                                                                                                               
                                                                  46
   Legend:   → Mismatch (orange background)
  - → Gap (green background, '-', border residues have a numbering label)
    → Modified Residue (blue background, lower-case, 'x' indicates undefined single-letter code, labelled with number + name)
  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 5G0S)

(-) CATH Domains  (0, 0)

(no "CATH Domain" information available for 5G0S)

(-) Pfam Domains  (0, 0)

(no "Pfam Domain" information available for 5G0S)

(-) Gene Ontology  (13, 13)

Asymmetric/Biological Unit(hide GO term definitions)

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  5g0s
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  INHA_MYCTU | P9WGR1
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  1.3.1.9
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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 4uvi 5coq 5cp8 5cpb 5cpf 5g0t 5g0u 5g0v 5g0w 5jfo 5mtp 5mtq 5mtr 5ugs 5ugt 5ugu

(-) Related Entries Specified in the PDB File

5g0t INHA IN COMPLEX WITH A DNA ENCODED LIBRARY HIT
5g0u INHA IN COMPLEX WITH A DNA ENCODED LIBRARY HIT
5g0v INHA IN COMPLEX WITH A DNA ENCODED LIBRARY HIT
5g0w INHA IN COMPLEX WITH A DNA ENCODED LIBRARY HIT