Structure of PDB 4uvi Chain D Binding Site BS02

Receptor Information
>4uvi Chain D (length=264) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFLIQRITDRLP
AKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGI
NPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAM
PAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGG
ALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTG
DIIYADGGAHTQLL
Ligand information
Ligand IDKXU
InChIInChI=1S/C18H19N5O2S/c1-11-7-14(4-5-19-11)9-20-17(24)16-8-15(25-23-16)10-26-18-21-12(2)6-13(3)22-18/h4-8H,9-10H2,1-3H3,(H,20,24)
InChIKeyFPLTYHWZNYWMJS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(n1)SCc2cc(no2)C(=O)NCc3ccnc(c3)C)C
ACDLabs 12.01O=C(c1noc(c1)CSc2nc(cc(n2)C)C)NCc3ccnc(c3)C
CACTVS 3.385Cc1cc(CNC(=O)c2cc(CSc3nc(C)cc(C)n3)on2)ccn1
FormulaC18 H19 N5 O2 S
Name5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-N-[(2-methylpyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000263620428
PDB chain4uvi Chain D 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]
PDB4uvi Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
Resolution1.73 Å
Binding residue
(original residue number in PDB)		G96 F97 M98 Q100 M103 M199
Binding residue
(residue number reindexed from 1)		G91 F92 M93 Q95 M98 M194
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4uvi, PDBe:4uvi, PDBj:4uvi
PDBsum4uvi
PubMed
UniProtP9WGR1|INHA_MYCTU Enoyl-[acyl-carrier-protein] reductase [NADH] (Gene Name=inhA)

[Back to BioLiP]