Structure of PDB 8cn4 Chain B Binding Site BS01

Receptor Information
>8cn4 Chain B (length=412) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRRVVITGMGMLSPLGLDVPSSWEGILAGRSGIAPIEHMDLSAYSTRFG
GSVKGFNVEEYLSAKEARKLDLFIQYGLAASFQAVRDSGLEVTDANRERI
GVSMGSGIGGLTNIENNCRSLFEQGPRRISPFFVPGSIINMVSGFLSIHL
GLQGPNYALTTAQTTGTHSIGMAARNIAYGEADVMVAGGSEMAACGLGLG
GFGAARALSTRNDEPTRASRPWDRDRDGFVLSDGSGALVLEELEHARARG
ARIYAELVGFGMSGDAFHMTAPPEDGAGAARCMKNALRDAGLDPRQVDYI
NAHGTSTPAGDIAEIAAVKSVFGEHAHALSMSSTKSMTGHLLGAAGAVEA
IFSVLALRDQVAPPTINLDNPDEGCDLDLVAHEAKPRKIDVALSNSFGFG
GTNGTLVFRRFA
Ligand information
Ligand IDV5R
InChIInChI=1S/C9H8ClNO3/c1-5(12)11-6-2-3-8(10)7(4-6)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
InChIKeyAMOFQIUOTAJRKS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)Nc1ccc(Cl)c(c1)C(O)=O
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc(c(c1)C(=O)O)Cl
FormulaC9 H8 Cl N O3
Name5-acetamido-2-chloranyl-benzoic acid
ChEMBL
DrugBank
ZINCZINC000005291470
PDB chain8cn4 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8cn4 New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion
Resolution1.67 Å
Binding residue
(original residue number in PDB)		P273 T306 T308 G311 A314 E315 F398 F400
Binding residue
(residue number reindexed from 1)		P272 T305 T307 G310 A313 E314 F397 F399
Annotation score1
Enzymatic activity
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:8cn4, PDBe:8cn4, PDBj:8cn4
PDBsum8cn4
PubMed
UniProtG3XDA2

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