Structure of PDB 4qxm Chain C Binding Site BS02

Receptor Information
>4qxm Chain C (length=268) 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
IVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLP
ATTGDIIYADGGAHTQLL
Ligand information
Ligand ID713
InChIInChI=1S/C20H19ClFN3O/c1-13-9-14(2)25(24-13)12-15-3-5-16(6-4-15)20(26)23-11-17-7-8-18(22)10-19(17)21/h3-10H,11-12H2,1-2H3,(H,23,26)
InChIKeyPUPDWYSTSLHVKJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(C)n(Cc2ccc(cc2)C(=O)NCc3ccc(F)cc3Cl)n1
ACDLabs 12.01Fc1ccc(c(Cl)c1)CNC(=O)c2ccc(cc2)Cn3nc(cc3C)C
OpenEye OEToolkits 1.7.6Cc1cc(n(n1)Cc2ccc(cc2)C(=O)NCc3ccc(cc3Cl)F)C
FormulaC20 H19 Cl F N3 O
NameN-(2-chloro-4-fluorobenzyl)-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
ChEMBLCHEMBL4166541
DrugBank
ZINCZINC000263620910
PDB chain4qxm Chain C Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qxm N-Benzyl-4-((heteroaryl)methyl)benzamides: A New Class of Direct NADH-Dependent 2-trans Enoyl-Acyl Carrier Protein Reductase (InhA) Inhibitors with Antitubercular Activity.
Resolution2.196 Å
Binding residue
(original residue number in PDB)		G96 F97 M98 Q100 M103 F149 M161 A198 M199
Binding residue
(residue number reindexed from 1)		G95 F96 M97 Q99 M102 F148 M160 A197 M198
Annotation score1
Binding affinityMOAD: ic50=0.05uM
BindingDB: IC50=40nM,Ki=50nM
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:4qxm, PDBe:4qxm, PDBj:4qxm
PDBsum4qxm
PubMed26934341
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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