Structure of PDB 4cv1 Chain A Binding Site BS02

Receptor Information
>4cv1 Chain A (length=262) Species: 469008 (Escherichia coli BL21(DE3)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYFQGAMVNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERS
RKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSI
AFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVA
TTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISAGPIR
TLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGE
NIHVDSGFHAIK
Ligand information
Ligand IDPT6
InChIInChI=1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3
InChIKeyYCLREGRRHGLOAK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(cccc1N)CN2C=CC(=CC2=O)OCCc3cccs3
ACDLabs 12.01O=C2C=C(OCCc1sccc1)C=CN2Cc3cccc(N)c3C
CACTVS 3.385Cc1c(N)cccc1CN2C=CC(=CC2=O)OCCc3sccc3
FormulaC19 H20 N2 O2 S
Name1-(3-amino-2-methylbenzyl)-4-[2-(thiophen-2-yl)ethoxy]pyridin-2(1H)-one
ChEMBLCHEMBL488937
DrugBankDB12347
ZINCZINC000016696900
PDB chain4cv1 Chain A Residue 1261 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cv1 Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (Acp) Reductase Inhibitor.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		F96 A97 L102 Y147 Y157 M160 S197 V201 F204
Binding residue
(residue number reindexed from 1)		F102 A103 L108 Y153 Y163 M166 S203 V207 F210
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y147 Y157 M160 K164 K199
Catalytic site (residue number reindexed from 1) Y153 Y163 M166 K170 K205
Enzyme Commision number 1.3.1.39: enoyl-[acyl-carrier-protein] reductase (NADPH, Re-specific).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004318 enoyl-[acyl-carrier-protein] reductase (NADH) activity
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0141148 enoyl-[acyl-carrier-protein] reductase (NADPH) activity
Biological Process
GO:0006633 fatty acid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4cv1, PDBe:4cv1, PDBj:4cv1
PDBsum4cv1
PubMed24739388
UniProtA0A0H3JLH9

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