Structure of PDB 4bnv Chain C Binding Site BS01

Receptor Information
>4bnv Chain C (length=243) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHHSLYFQSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATS
ASGAEKIAETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVN
NADEWFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGNAGQTNY
AAAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALL
GQIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYMS
Ligand information
Ligand IDQ7U
InChIInChI=1S/C15H13ClN4O/c1-20-13-9-5-4-8-12(13)17-14(20)19-15(21)18-11-7-3-2-6-10(11)16/h2-9H,1H3,(H2,17,18,19,21)
InChIKeyNOFMBQDHIIQTMR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1c(NC(=O)Nc2ccccc2Cl)nc3ccccc13
OpenEye OEToolkits 1.9.2Cn1c2ccccc2nc1NC(=O)Nc3ccccc3Cl
ACDLabs 12.01Clc1ccccc1NC(=O)Nc3nc2ccccc2n3C
FormulaC15 H13 Cl N4 O
Name1-(2-chlorophenyl)-3-(1-methylbenzimidazol-2-yl)urea
ChEMBLCHEMBL3988806
DrugBank
ZINCZINC000027923853
PDB chain4bnv Chain D Residue 1247 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bnv Discovery of an Allosteric Inhibitor Binding Site in Resolution
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V110 L114 A156 G160 F164
Binding residue
(residue number reindexed from 1)		V109 L113 A152 G156 F160
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G28 S140 Y150 K154
Enzyme Commision number 1.1.1.100: 3-oxoacyl-[acyl-carrier-protein] reductase.
Gene Ontology
Molecular Function
GO:0004316 3-oxoacyl-[acyl-carrier-protein] reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0050661 NADP binding
GO:0051287 NAD binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0030497 fatty acid elongation

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Molecular Function
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Biological Process
External links
PDB RCSB:4bnv, PDBe:4bnv, PDBj:4bnv
PDBsum4bnv
PubMed24015914
UniProtO54438|FABG_PSEAE 3-oxoacyl-[acyl-carrier-protein] reductase FabG (Gene Name=fabG)

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