Structure of PDB 4jpf Chain A Binding Site BS01

Receptor Information
>4jpf Chain A (length=411) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRRVVITGMGMLSPLGLDVPSSWEGILAGRSGIAPIEHMDLSAYSTRFGG
SVKGFNVEEYLSAKEARKLDLFIQYGLAASFQAVRDSGLEVTDANRERIG
VSMGSGIGGLTNIENNCRSLFEQGPRRISPFFVPGSIINMVSGFLSIHLG
LQGPNYALTTACTTGTHSIGMAARNIAYGEADVMVAGGSEMAACGLGLGG
FGAARALSTRNDEPTRASRPWDRDRDGFVLSDGSGALVLEELEHARARGA
RIYAELVGFGMSGDAFHMTAPPEDGAGAARCMKNALRDAGLDPRQVDYIN
AHGTSTPAGDIAEIAAVKSVFGEHAHALSMSSTKSMTGHLLGAAGAVEAI
FSVLALRDQVAPPTINLDNPDEGCDLDLVAHEAKPRKIDVALSNSFGFGG
TNGTLVFRRFA
Ligand information
Ligand ID1LR
InChIInChI=1S/C14H11NO4/c16-12-10(14(18)19)7-4-8-11(12)15-13(17)9-5-2-1-3-6-9/h1-8,16H,(H,15,17)(H,18,19)
InChIKeyZIRLPQKKFAQFCV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c2cccc(NC(=O)c1ccccc1)c2O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)Nc2cccc(c2O)C(=O)O
CACTVS 3.370OC(=O)c1cccc(NC(=O)c2ccccc2)c1O
FormulaC14 H11 N O4
Name3-(benzoylamino)-2-hydroxybenzoic acid
ChEMBL
DrugBank
ZINCZINC000001429478
PDB chain4jpf Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jpf Structures of Pseudomonas aeruginosa beta-ketoacyl-(acyl-carrier-protein) synthase II (FabF) and a C164Q mutant provide templates for antibacterial drug discovery and identify a buried potassium ion and a ligand-binding site that is an artefact of the crystal form.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		Y62 F83 V86 R87 L151
Binding residue
(residue number reindexed from 1)		Y60 F81 V84 R85 L149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C164 H304 E315 K336 H341 F398 F400
Catalytic site (residue number reindexed from 1) C162 H302 E313 K334 H339 F396 F398
Enzyme Commision number 2.3.1.179: beta-ketoacyl-[acyl-carrier-protein] synthase II.
Gene Ontology
Molecular Function
GO:0004315 3-oxoacyl-[acyl-carrier-protein] synthase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0046872 metal ion binding
Biological Process
GO:0006633 fatty acid biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4jpf, PDBe:4jpf, PDBj:4jpf
PDBsum4jpf
PubMed26249693
UniProtG3XDA2

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