Structure of PDB 4cod Chain B Binding Site BS01

Receptor Information
>4cod Chain B (length=268) Species: 1773 (Mycobacterium tuberculosis) [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 IDKV1
InChIInChI=1S/C23H27N5O4/c1-4-14-10-18(27(3)26-14)22(30)25-15-11-19(21(29)24-5-2)28(12-15)23(31)17-13-32-20-9-7-6-8-16(17)20/h6-10,13,15,19H,4-5,11-12H2,1-3H3,(H,24,29)(H,25,30)/t15-,19+/m1/s1
InChIKeyNCHSTBMDNNMMEJ-BEFAXECRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCc1cc(n(n1)C)C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c3coc4c3cccc4)C(=O)NCC
OpenEye OEToolkits 1.7.6CCc1cc(n(n1)C)C(=O)NC2CC(N(C2)C(=O)c3coc4c3cccc4)C(=O)NCC
CACTVS 3.385CCNC(=O)[CH]1C[CH](CN1C(=O)c2coc3ccccc23)NC(=O)c4cc(CC)nn4C
CACTVS 3.385CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c2coc3ccccc23)NC(=O)c4cc(CC)nn4C
ACDLabs 12.01O=C(NCC)C4N(C(=O)c1c2ccccc2oc1)CC(NC(=O)c3cc(nn3C)CC)C4
FormulaC23 H27 N5 O4
NameN-((3R,5S)-1-(benzofuran-3-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl)-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide
ChEMBLCHEMBL3125272
DrugBank
ZINCZINC000098209089
PDB chain4cod Chain B Residue 1270 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cod Encoded Library Technology as a Source of Hits for the Discovery and Lead Optimization of a Potent and Selective Class of Bactericidal Direct Inhibitors of Mycobacterium Tuberculosis Inha.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G96 M103 G104 A157 Y158 M161 L197 A198 M199 S200 A201 I202
Binding residue
(residue number reindexed from 1)		G95 M102 G103 A156 Y157 M160 L196 A197 M198 S199 A200 I201
Annotation score1
Binding affinityMOAD: ic50=34nM
BindingDB: IC50=34nM
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:4cod, PDBe:4cod, PDBj:4cod
PDBsum4cod
PubMed24450589
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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