Structure of PDB 5g0w Chain C Binding Site BS02

Receptor Information
>5g0w Chain C (length=249) 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
SRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTQLLEE
GWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL
Ligand information
Ligand ID9NU
InChIInChI=1S/C32H40N6O5/c1-21(43-32(2,3)4)27(36-28(39)23-14-12-22(13-15-23)19-37-17-9-16-34-37)30(41)35-25-18-26(29(40)33-5)38(20-25)31(42)24-10-7-6-8-11-24/h6-17,21,25-27H,18-20H2,1-5H3,(H,33,40)(H,35,41)(H,36,39)/t21-,25+,26+,27+/m1/s1
InChIKeyCTUBNTAXILQBGR-FBZFJNBBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C(=O)N[C@H]1C[C@H](N(C1)C(=O)c2ccccc2)C(=O)NC)NC(=O)c3ccc(cc3)Cn4cccn4)OC(C)(C)C
CACTVS 3.385CNC(=O)[CH]1C[CH](CN1C(=O)c2ccccc2)NC(=O)[CH](NC(=O)c3ccc(Cn4cccn4)cc3)[CH](C)OC(C)(C)C
OpenEye OEToolkits 1.7.6CC(C(C(=O)NC1CC(N(C1)C(=O)c2ccccc2)C(=O)NC)NC(=O)c3ccc(cc3)Cn4cccn4)OC(C)(C)C
CACTVS 3.385CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c2ccccc2)NC(=O)[C@@H](NC(=O)c3ccc(Cn4cccn4)cc3)[C@@H](C)OC(C)(C)C
FormulaC32 H40 N6 O5
Name(2S,4S)-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)phenyl]carbonylamino]butanoyl]amino]-1-(phenylcarbonyl)pyrrolidine-2-carboxamide
ChEMBLCHEMBL4167466
DrugBank
ZINCZINC000584905489
PDB chain5g0w Chain C Residue 1271 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5g0w Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Resolution1.79 Å
Binding residue
(original residue number in PDB)		I16 F41 F97 M98 M103 Y158
Binding residue
(residue number reindexed from 1)		I15 F40 F96 M97 M102 Y157
Annotation score1
Binding affinityMOAD: ic50=16.3uM
BindingDB: Kd=49000nM,IC50=12000nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5g0w, PDBe:5g0w, PDBj:5g0w
PDBsum5g0w
PubMed27864515
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

[Back to BioLiP]