Structure of PDB 4uvg Chain A Binding Site BS02

Receptor Information
>4uvg Chain A (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 IDA0C
InChIInChI=1S/C11H12N4O2S/c1-6-3-7(2)14-11(13-6)18-5-8-4-9(10(12)16)15-17-8/h3-4H,5H2,1-2H3,(H2,12,16)
InChIKeyLDIXARLLVUNHKY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1noc(c1)CSc2nc(cc(n2)C)C)N
CACTVS 3.385Cc1cc(C)nc(SCc2onc(c2)C(N)=O)n1
OpenEye OEToolkits 1.7.6Cc1cc(nc(n1)SCc2cc(no2)C(=O)N)C
FormulaC11 H12 N4 O2 S
Name5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]isoxazole-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000263620691
PDB chain4uvg Chain A Residue 1273 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4uvg Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
Resolution1.92 Å
Binding residue
(original residue number in PDB)		G96 F97 M98 M161 M199
Binding residue
(residue number reindexed from 1)		G95 F96 M97 M160 M198
Annotation score1
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:4uvg, PDBe:4uvg, PDBj:4uvg
PDBsum4uvg
PubMed
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

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