Structure of PDB 8uat Chain A Binding Site BS02

Receptor Information
>8uat Chain A (length=349) Species: 743525 (Thermus scotoductus SA-01) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MALLFTPLELGGLRLKNRLAMSPMCQYSATLEGEVTDWHLLHYPTRALGG
VGLILVEATAVEPLGRISPYDLGIWSEDHLPGLKELARRIREAGAVPGIQ
LAHAGRKAGTARPWEGGKPLGWRVVGPSPIPFDEGYPVPEPLDEAGMERI
LQAFVEGARRALRAGFQVIELHMAHGYLLSSFLSPLSNQRTDAYGGSLEN
RMRFPLQVAQAVREVVPRELPLFVRVSATDWGEGGWSLEDTLAFARRLKE
LGVDLLDCSSGGVVLRVRIPLAPGFQVPFADAVRKRVGLRTGAVGLITTP
EQAETLLQAGSADLVLLGRVLLRDPYFPLRAAKALGVAPEVPPQYQRGF
Ligand information
Ligand IDW3X
InChIInChI=1S/C14H16N2O2/c15-14(18)12-2-1-8-16(10-12)9-7-11-3-5-13(17)6-4-11/h1,3-6,8,10,17H,2,7,9H2,(H2,15,18)
InChIKeyACNLRZRWSZGYOV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)C1=CN(CCc2ccc(O)cc2)C=CC1
OpenEye OEToolkits 2.0.7c1cc(ccc1CCN2C=CCC(=C2)C(=O)N)O
ACDLabs 12.01NC(=O)C=1CC=CN(CCc2ccc(O)cc2)C=1
FormulaC14 H16 N2 O2
Name1-[2-(4-hydroxyphenyl)ethyl]-1,4-dihydropyridine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8uat Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8uat Structural Characterization of Enzymatic Interactions with Functional Nicotinamide Cofactor Biomimetics
Resolution2.76 Å
Binding residue
(original residue number in PDB)		Y27 H175 Y177
Binding residue
(residue number reindexed from 1)		Y27 H175 Y177
Annotation score1
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:8uat, PDBe:8uat, PDBj:8uat
PDBsum8uat
PubMed
UniProtE8PRF1

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