Structure of PDB 8qer Chain A Binding Site BS01

Receptor Information
>8qer Chain A (length=413) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSRRRVVITGMGMLSPLGLDVPSSWEGILAGRSGIAPIEHMDLSAYSTR
FGGSVKGFNVEEYLSAKEARKLDLFIQYGLAASFQAVRDSGLEVTDANRE
RIGVSMGSGIGGLTNIENNCRSLFEQGPRRISPFFVPGSIINMVSGFLSI
HLGLQGPNYALTTAATTGTHSIGMAARNIAYGEADVMVAGGSEMAACGLG
LGGFGAARALSTRNDEPTRASRPWDRDRDGFVLSDGSGALVLEELEHARA
RGARIYAELVGFGMSGDAFHMTAPPEDGAGAARCMKNALRDAGLDPRQVD
YINAHGTSTPAGDIAEIAAVKSVFGEHAHALSMSSTKSMTGHLLGAAGAV
EAIFSVLALRDQVAPPTINLDNPDEGCDLDLVAHEAKPRKIDVALSNSFG
FGGTNGTLVFRRF
Ligand information
Ligand IDUGL
InChIInChI=1S/C9H13N3O3/c1-6(2-3-8(13)14)11-9(15)7-4-5-10-12-7/h4-6H,2-3H2,1H3,(H,10,12)(H,11,15)(H,13,14)/t6-/m1/s1
InChIKeyRSKBJUVHKFRVMZ-ZCFIWIBFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CCC(=O)O)NC(=O)c1cc[nH]n1
CACTVS 3.385C[CH](CCC(O)=O)NC(=O)c1cc[nH]n1
CACTVS 3.385C[C@H](CCC(O)=O)NC(=O)c1cc[nH]n1
OpenEye OEToolkits 2.0.7C[C@H](CCC(=O)O)NC(=O)c1cc[nH]n1
FormulaC9 H13 N3 O3
Name(4~{R})-4-(1~{H}-pyrazol-3-ylcarbonylamino)pentanoic acid
ChEMBL
DrugBank
ZINC
PDB chain8qer 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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PDB8qer New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion
Resolution1.95 Å
Binding residue
(original residue number in PDB)		T271 P273 H304 G311 A314 F398 G399 F400
Binding residue
(residue number reindexed from 1)		T272 P274 H305 G312 A315 F399 G400 F401
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:8qer, PDBe:8qer, PDBj:8qer
PDBsum8qer
PubMed
UniProtG3XDA2

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