Structure of PDB 4bnx Chain A Binding Site BS01

Receptor Information
>4bnx Chain A (length=239) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKIAET
LKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNARMKDDEWF
DVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYAAA
KAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLGQI
PLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYM
Ligand information
Ligand IDO74
InChIInChI=1S/C20H14ClN3O/c21-15-9-3-5-11-17(15)23-19-13-7-1-4-10-16(13)22-20(24-19)14-8-2-6-12-18(14)25/h1-12,22H,(H,23,24)/b20-14-
InChIKeyXRYKEDVLEAYCKO-ZHZULCJRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=N/C(=C/3\C=CC=CC3=O)/N2)Nc4ccccc4Cl
ACDLabs 12.01Clc1ccccc1NC4=N\C(=C2\C=CC=CC2=O)Nc3ccccc34
CACTVS 3.370Clc1ccccc1NC2=NC(Nc3ccccc23)=C4C=CC=CC4=O
CACTVS 3.370Clc1ccccc1NC2=N\C(Nc3ccccc23)=C4/C=CC=CC4=O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=NC(=C3C=CC=CC3=O)N2)Nc4ccccc4Cl
FormulaC20 H14 Cl N3 O
Name6-[4-(2-chloroanilino)-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one
ChEMBL
DrugBank
ZINC
PDB chain4bnx Chain A Residue 1247 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4bnx Discovery of an Allosteric Inhibitor Binding Site in 3-Oxo-Acyl-Acp Reductase from Pseudomonas Aeruginosa
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V110 N111 L114 A156 G160 G163 F164
Binding residue
(residue number reindexed from 1)		V103 N104 L107 A149 G153 G156 F157
Annotation score1
Binding affinityMOAD: ic50=0.02uM
PDBbind-CN: -logKd/Ki=7.70,IC50=0.02uM
Enzymatic activity
Catalytic site (original residue number in PDB) G16 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G18 S134 Y147 K151
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4bnx, PDBe:4bnx, PDBj:4bnx
PDBsum4bnx
PubMed24015914
UniProtO54438|FABG_PSEAE 3-oxoacyl-[acyl-carrier-protein] reductase FabG (Gene Name=fabG)

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