Structure of PDB 8uar Chain F Binding Site BS03

Receptor Information
>8uar Chain F (length=348) Species: 1830 (Rhodococcus ruber) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMKAVQYTEIGSEPVVVDIPTPTPGPGEILLKVTAAGLCHSDIFVMDM
PAAQYAYGLPLTLGHEGVGTVAELGEGVTGFGVGDAVAVYGPWGCGACHA
CARGRENYCTRAADLGITPPGLGSPGSMAEYMIVDSARHLVPIGDLDPVA
AAPLTDAGLTPYHAISRVLPLLGPGSTAVVIGVGGLGHVGIQILRAVSAA
RVIAVDLDDDRLALAREVGADAAVKSGAGAADAIRELTGGQGATAVFDFV
GAQSTIDTAQQVVAVDGHISVVGIHAGAHAKVGFFMIPFGASVVTPYWGT
RSELMEVVALARAGRLDIHTETFTLDEGPAAYRRLREGSIRGRGVVVP
Ligand information
Ligand IDW46
InChIInChI=1S/C14H16N2O2/c15-14(18)13-2-1-7-16(9-13)8-11-3-5-12(10-17)6-4-11/h1,3-7,9,17H,2,8,10H2,(H2,15,18)
InChIKeyICSSJCKDRDSOOW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CN2C=CCC(=C2)C(=O)N)CO
ACDLabs 12.01NC(=O)C=1CC=CN(Cc2ccc(CO)cc2)C=1
CACTVS 3.385NC(=O)C1=CN(Cc2ccc(CO)cc2)C=CC1
FormulaC14 H16 N2 O2
Name1-{[4-(hydroxymethyl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8uar Chain F Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8uar Structural Characterization of Enzymatic Interactions with Functional Nicotinamide Cofactor Biomimetics
Resolution2.99 Å
Binding residue
(original residue number in PDB)		S40 D153 T157 V269 P293 Y294
Binding residue
(residue number reindexed from 1)		S43 D156 T160 V272 P296 Y297
Annotation score1
External links