Structure of PDB 5g0s Chain B Binding Site BS02

Receptor Information
>5g0s Chain B (length=267) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRIT
DRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQT
GMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDP
SRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSA
IVGGAGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPA
TTGDIIYADGGAHTQLL
Ligand information
Ligand IDEEH
InChIInChI=1S/C33H40N4O4S/c1-22-26-10-6-7-11-28(26)42-29(22)20-30(38)35-25-14-12-24(13-15-25)19-32(40)37-17-16-36(21-31(39)34-2)33(41)27(37)18-23-8-4-3-5-9-23/h3-11,24-25,27H,12-21H2,1-2H3,(H,34,39)(H,35,38)/t24-,25+,27-/m0/s1
InChIKeyOQRVFGJGKMZWJF-WEWMWRJBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2ccccc2sc1CC(=O)NC3CCC(CC3)CC(=O)N4CCN(C(=O)[C@@H]4Cc5ccccc5)CC(=O)NC
CACTVS 3.385CNC(=O)CN1CCN([C@@H](Cc2ccccc2)C1=O)C(=O)C[C@@H]3CC[C@@H](CC3)NC(=O)Cc4sc5ccccc5c4C
CACTVS 3.385CNC(=O)CN1CCN([CH](Cc2ccccc2)C1=O)C(=O)C[CH]3CC[CH](CC3)NC(=O)Cc4sc5ccccc5c4C
OpenEye OEToolkits 1.7.6Cc1c2ccccc2sc1CC(=O)NC3CCC(CC3)CC(=O)N4CCN(C(=O)C4Cc5ccccc5)CC(=O)NC
FormulaC33 H40 N4 O4 S
NameN-[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
ChEMBL
DrugBank
ZINC
PDB chain5g0s Chain B Residue 1271 [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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PDB5g0s Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Resolution1.74 Å
Binding residue
(original residue number in PDB)		G96 F97 M98 Q100 F149 Y158 M199 I215
Binding residue
(residue number reindexed from 1)		G95 F96 M97 Q99 F148 Y157 M198 I213
Annotation score1
Binding affinityMOAD: ic50=0.065uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y158 K165
Catalytic site (residue number reindexed from 1) Y157 K164
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:5g0s, PDBe:5g0s, PDBj:5g0s
PDBsum5g0s
PubMed27864515
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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