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(-) Description

Title :  COMPETITION OF THE SMALL INHIBITOR PT91 WITH LARGE FATTY ACYL SUBSTRATE OF THE MYCOBACTERIUM TUBERCULOSIS ENOYL-ACP REDUCTASE INHA BY INDUCED SUBSTRATE-BINDING LOOP REFOLDING
 
Authors :  H. J. Li, P. Pan, C. T. Lai, N. Liu, M. Garcia-Diaz, C. Simmerling, P. J. To
Date :  13 Feb 14  (Deposition) - 30 Apr 14  (Release) - 30 Apr 14  (Revision)
Method :  X-RAY DIFFRACTION
Resolution :  2.30
Chains :  Asym./Biol. Unit :  A,B,C,D
Keywords :  Bacterial Fatty Acid Biosynthesis, Enzyme-Inhibitor Complex, Substrate-Binding Loop Refolding, Induced-Fit (Keyword Search: [Gene Ontology, PubMed, Web (Google)] )
 
Reference :  H. J. Li, C. T. Lai, P. Pan, W. Yu, N. Liu, G. R. Bommineni, M. Garcia-Diaz C. Simmerling, P. J. Tonge
A Structural And Energetic Model For The Slow-Onset Inhibition Of The Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha.
Acs Chem. Biol. V. 9 986 2014
PubMed-ID: 24527857  |  Reference-DOI: 10.1021/CB400896G

(-) 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)PLYSS
    Expression System Taxid: 469008
    Expression System Vector Type: PET-15B
    Gene: MT1531,MTCY277.05,RV1484,INHA
    Organism Scientific: MYCOBACTERIUM TUBERCULOSIS
    Organism Taxid: 1773
    Synonym: NADH-DEPENDENT ENOYL-ACP REDUCTASE, NADH-DEPENDENT ENOYL-ACP 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
11US4Ligand/Ion2-(2-CHLORANYLPHENOXY)-5-HEXYL-PHENOL
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 , LEU A:197 , ALA A:198 , 1US A:302 , HOH A:406 , HOH A:407 , HOH A:410 , HOH A:419 , HOH A:426 , HOH A:432 , HOH A:440binding site for residue NAD
2AC2SOFTWAREGLY A:96 , PHE A:97 , PHE A:149 , TYR A:158 , MET A:161 , ALA A:198 , MET A:199 , NAD A:301binding site for residue 1US
3AC3SOFTWAREGLY 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 , MET B:161 , LYS B:165 , ALA B:191 , GLY B:192 , PRO B:193 , ILE B:194 , THR B:196 , LEU B:197 , ALA B:198 , 1US B:302 , HOH B:402 , HOH B:405 , HOH B:406 , HOH B:417 , HOH B:421 , HOH B:422binding site for residue NAD
4AC4SOFTWAREGLY B:96 , PHE B:149 , ALA B:157 , TYR B:158 , MET B:161 , ALA B:198 , NAD B:301binding site for residue 1US
5AC5SOFTWAREGLY 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 , LEU C:197 , ALA C:198 , 1US C:302 , HOH C:405 , HOH C:418 , HOH C:424binding site for residue NAD
6AC6SOFTWAREGLY C:96 , PHE C:97 , PHE C:149 , TYR C:158 , MET C:161 , ALA C:198 , ILE C:202 , NAD C:301binding site for residue 1US
7AC7SOFTWAREGLY 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 , PHE D:149 , LYS D:165 , ALA D:191 , GLY D:192 , PRO D:193 , ILE D:194 , THR D:196 , LEU D:197 , ALA D:198 , 1US D:302 , HOH D:406binding site for residue NAD
8AC8SOFTWAREGLY D:96 , PHE D:97 , MET D:103 , PHE D:149 , PRO D:156 , TYR D:158 , MET D:161 , ALA D:198 , NAD D:301binding site for residue 1US

(-) SS Bonds  (0, 0)

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

(-) Cis Peptide Bonds  (0, 0)

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

 Sequence-Structure Mapping

(-) SAPs(SNPs)/Variants  (0, 0)

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

(-) PROSITE Motifs  (0, 0)

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

(-) Exons   (0, 0)

(no "Exon" information available for 4OYR)

(-) 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: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.........hhhhhhhhhhhhhhhhhhhhhhh...eeeeeeee....hhhhhhhhhhhhh.hhhhhhhhhhhhhhhhh........hhhhhhhhhhhhh........eeeee..hhhhh.. Sec.struct. author
                 SAPs(SNPs) --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 4oyr A   3 GLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL 269
                                    12        22        32        42        52        62        72        82        92       102       112       122       132       142       152       162       172       182       192       202       212       222       232       242       252       262       


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....hhhhhhhhhhhhh.hhhhhhhhhhhhhhhhh........hhhhhhhhhhhhh........eeeee..hhhhh.. Sec.struct. author
                 SAPs(SNPs) --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 4oyr B   3 GLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL 269
                                    12        22        32        42        52        62        72        82        92       102       112       122       132       142       152       162       172       182       192       202       212       222       232       242       252       262       


Chain C from PDB  Type:PROTEIN  Length:268
                                                                                                                                                                                                                                                                                                            
               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....hhhhhhhhhhh..............hhhhhh........hhhhhhhhhhhhh........eeeee..hhhhh.. Sec.struct. author
                 SAPs(SNPs) ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 4oyr C   2 TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL 269
                                    11        21        31        41        51        61        71        81        91       101       111       121       131       141       151       161       171       181       191       201       211       221       231       241       251       261        


Chain D from PDB  Type:PROTEIN  Length:254
                                                                                                                                                                                                                                                                                              
               SCOP domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author .......eeeee......hhhhhhhhhhhhh..eeeee...........................hhhhhhhhhhhhhhhhh....eeeeee.....hhhhh...hhhhhhhhhhhhhhhhhhhhhhhhhhhhh..eeeeeeeeeee.........hhhhhhhhhhhhhhhhhhhhhhhh...eeeeeee..............hhhhhhh........hhhhhhhhhhhhh........eeeee..hhhhh.. Sec.struct. author
                 SAPs(SNPs) -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 4oyr D   2 TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL 269
                                    11        21        31        41        51        61        71        81        91       101       111       121       131       141       151       161       171       181       191       201  ||   225       235       245       255       265    
                                                                                                                                                                                                                                    204|                                                  
                                                                                                                                                                                                                                     219
   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 4OYR)

(-) CATH Domains  (0, 0)

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

(-) Pfam Domains  (0, 0)

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

(-) Gene Ontology  (13, 20)

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_MYCTO | P9WGR0: 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 4trj 4trm 4trn 5cpf 5mtp
        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 4qxm 4r9r 4r9s 4trj 4trm 4trn 4tro 4tzk 4tzt 4u0j 4u0k 4uvd 4uve 4uvg 4uvh 4uvi 5coq 5cp8 5cpb 5cpf 5g0s 5g0t 5g0u 5g0v 5g0w 5jfo 5mtp 5mtq 5mtr 5ugs 5ugt 5ugu

(-) Related Entries Specified in the PDB File

(no "Related Entries Specified in the PDB File" available for 4OYR)