Structure of PDB 8uat Chain B Binding Site BS02

Receptor Information
>8uat Chain B (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 B 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)		C25 Y27 I67 K107 H175 Y177 G262
Binding residue
(residue number reindexed from 1)		C25 Y27 I67 K107 H175 Y177 G262
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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