Structure of PDB 4bnv Chain B Binding Site BS01

Receptor Information
>4bnv Chain B (length=229) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAETLK
ANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAGIEWFDVVNT
NLNSLYRLSKAVLRGMTKARWGRIINIGSVVGGQTNYAAAKAGLEGFTRA
LAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQIPLGRLGQAEE
IAKVVGFLASDGAAYVTGATVPVNGGMYM
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 B 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)		W106 F107 L114 G160 G163
Binding residue
(residue number reindexed from 1)		W94 F95 L102 G143 G146
Annotation score1
Binding affinityMOAD: ic50=0.03uM
PDBbind-CN: -logKd/Ki=7.52,IC50=0.03uM
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G16 S129 Y137 K141
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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