Structure of PDB 8r1v Chain A Binding Site BS01

Receptor Information
>8r1v Chain A (length=412) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSRRRVVITGMGMLSPLGLDVPSSWEGILAGRSGIAPIEHMDLSAYSTRF
GGSVKGFNVEEYLSAKEARKLDLFIQYGLAASFQAVRDSGLEVTDANRER
IGVSMGSGIGGLTNIENNCRSLFEQGPRRISPFFVPGSIINMVSGFLSIH
LGLQGPNYALTTAATTGTHSIGMAARNIAYGEADVMVAGGSEMAACGLGL
GGFGAARALSTRNDEPTRASRPWDRDRDGFVLSDGSGALVLEELEHARAR
GARIYAELVGFGMSGDAFHMTAPPEDGAGAARCMKNALRDAGLDPRQVDY
INAHGTSTPAGDIAEIAAVKSVFGEHAHALSMSSTKSMTGHLLGAAGAVE
AIFSVLALRDQVAPPTINLDNPDEGCDLDLVAHEAKPRKIDVALSNSFGF
GGTNGTLVFRRF
Ligand information
Ligand IDXJR
InChIInChI=1S/C20H21N3O4/c1-14-19(20(25)23(22(14)2)15-7-5-4-6-8-15)21-18(24)13-27-17-11-9-16(26-3)10-12-17/h4-12H,13H2,1-3H3,(H,21,24)
InChIKeyKFGTZDFVOVOTTI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C(C(=O)N(N1C)c2ccccc2)NC(=O)COc3ccc(cc3)OC
CACTVS 3.385COc1ccc(OCC(=O)NC2=C(C)N(C)N(C2=O)c3ccccc3)cc1
FormulaC20 H21 N3 O4
NameN-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(4-methoxyphenoxy)acetamide;
N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-2-(4-methoxyphenoxy)ethanamide
ChEMBL
DrugBank
ZINC
PDB chain8r1v 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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PDB8r1v Design, Quality and Validation of the EU-OPENSCREEN Fragment Library Poised to a High-Throughput Screening Collection
Resolution2.087 Å
Binding residue
(original residue number in PDB)		I109 A163 A164 F203 F230 H304 G311 A314 E315 L343 F398 G399 F400
Binding residue
(residue number reindexed from 1)		I109 A163 A164 F203 F230 H304 G311 A314 E315 L343 F398 G399 F400
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:8r1v, PDBe:8r1v, PDBj:8r1v
PDBsum8r1v
PubMed38665834
UniProtG3XDA2

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