Structure of PDB 4bii Chain D Binding Site BS01

Receptor Information
>4bii Chain D (length=263) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFLIQRITDRLPA
KAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGIN
PFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMP
AYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGA
LGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGD
IIYADGGAHTQLL
Ligand information
Ligand IDPYW
InChIInChI=1S/C27H32N4O8/c1-5-14(2)23-27(37)38-16(4)20(31-25(35)21-19(32)9-7-11-29-21)24(34)30-18(12-17-8-6-10-28-13-17)22(33)15(3)26(36)39-23/h6-11,13,15-16,18,20,22,32-33H,5,12H2,1-4H3,(H,30,34)(H,31,35)/b23-14-/t15-,16-,18+,20+,22+/m1/s1
InChIKeyWHIKSLGSXKIHCA-IGCCMALHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(=C1C(=O)OC(C(C(=O)NC(C(C(C(=O)O1)C)O)Cc2cccnc2)NC(=O)c3c(cccn3)O)C)C
CACTVS 3.370CCC(\C)=C1/OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c3ncccc3O)[C@@H](C)OC1=O
ACDLabs 12.01O=C1OC(C(C(=O)NC(C(O)C(C(=O)O/C1=C(/C)CC)C)Cc2cccnc2)NC(=O)c3ncccc3O)C
OpenEye OEToolkits 1.7.6CC/C(=C\1/C(=O)O[C@@H]([C@@H](C(=O)N[C@H]([C@H]([C@H](C(=O)O1)C)O)Cc2cccnc2)NC(=O)c3c(cccn3)O)C)/C
CACTVS 3.370CCC(C)=C1OC(=O)[CH](C)[CH](O)[CH](Cc2cccnc2)NC(=O)[CH](NC(=O)c3ncccc3O)[CH](C)OC1=O
FormulaC27 H32 N4 O8
NamePyridomycin
ChEMBLCHEMBL2323585
DrugBank
ZINCZINC000059727542
PDB chain4bii Chain D Residue 1270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4bii Pyridomycin Bridges the Nadh and Substrate Binding Pockets of the Enoyl Reductase Inha
Resolution1.95 Å
Binding residue
(original residue number in PDB)		S94 I95 G96 M103 M147 D148 F149 A157 Y158 K165 P193 M199
Binding residue
(residue number reindexed from 1)		S88 I89 G90 M97 M141 D142 F143 A151 Y152 K159 P187 M193
Annotation score1
Binding affinityBindingDB: Ki=4800nM,IC50=6000nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y158 K165
Catalytic site (residue number reindexed from 1) Y152 K159
Enzyme Commision number 1.3.1.9: enoyl-[acyl-carrier-protein] reductase (NADH).
Gene Ontology
Molecular Function
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0005504 fatty acid binding
GO:0016491 oxidoreductase activity
GO:0050343 trans-2-enoyl-CoA reductase (NADH) activity
GO:0070403 NAD+ binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0030497 fatty acid elongation
GO:0046677 response to antibiotic
GO:0071768 mycolic acid biosynthetic process
Cellular Component
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4bii, PDBe:4bii, PDBj:4bii
PDBsum4bii
PubMed24292073
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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