Structure of PDB 4bnx Chain B Binding Site BS01

Receptor Information
>4bnx Chain B (length=241) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYFQSMSLQGKVALVTGASRGIGQAIALELGRLGAVVIGTATSASGAEKI
AETLKANGVEGAGLVLDVSSDESVAATLEHIQQHLGQPLIVVNNAMKDDE
WFDVVNTNLNSLYRLSKAVLRGMTKARWGRIINIGSVVGAMGNAGQTNYA
AAKAGLEGFTRALAREVGSRAITVNAVAPGFIDTDMTRELPEAQREALLG
QIPLGRLGQAEEIAKVVGFLASDGAAYVTGATVPVNGGMYM
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)		F107 V110 N111 L114 G163 F164
Binding residue
(residue number reindexed from 1)		F102 V105 N106 L109 G158 F159
Annotation score1
Binding affinityPDBbind-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) G21 S136 Y149 K153
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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