Structure of PDB 5g0t Chain B Binding Site BS02

Receptor Information
>5g0t Chain B (length=255) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITD
RLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTG
MPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAM
PAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAGEEAGAQ
IQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGA
HTQLL
Ligand information
Ligand IDS72
InChIInChI=1S/C29H35FN6O3/c1-20-28(33-34-36(20)18-22-6-4-3-5-7-22)29(39)32-25-14-10-21(11-15-25)16-27(38)35(19-26(37)31-2)17-23-8-12-24(30)13-9-23/h3-9,12-13,21,25H,10-11,14-19H2,1-2H3,(H,31,37)(H,32,39)/t21-,25+
InChIKeyVLFIXXJBXZWQID-IVHGUIJPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)CN(Cc1ccc(F)cc1)C(=O)C[C@H]2CC[C@H](CC2)NC(=O)c3nnn(Cc4ccccc4)c3C
OpenEye OEToolkits 1.7.6Cc1c(nnn1Cc2ccccc2)C(=O)NC3CCC(CC3)CC(=O)N(Cc4ccc(cc4)F)CC(=O)NC
CACTVS 3.385CNC(=O)CN(Cc1ccc(F)cc1)C(=O)C[CH]2CC[CH](CC2)NC(=O)c3nnn(Cc4ccccc4)c3C
ACDLabs 12.01Cc1c(nnn1Cc2ccccc2)C(=O)NC3CCC(CC3)CC(=O)N(Cc4ccc(F)cc4)CC(=O)NC
FormulaC29 H35 F N6 O3
Name1-benzyl-N-[cis-4-(2-{[(4-fluorophenyl)methyl][2-(methylamino)-2-oxoethyl]amino}-2-oxoethyl)cyclohexyl]-5-methyl-1H-1,2,3-triazole-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5g0t Chain B Residue 1271 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5g0t Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Resolution1.54 Å
Binding residue
(original residue number in PDB)		G96 F97 M98 F149 Y158 M161 I215
Binding residue
(residue number reindexed from 1)		G94 F95 M96 F144 Y153 M156 I201
Annotation score1
Binding affinityMOAD: ic50=0.057uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y158 K165
Catalytic site (residue number reindexed from 1) Y153 K160
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:5g0t, PDBe:5g0t, PDBj:5g0t
PDBsum5g0t
PubMed27864515
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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