Structure of PDB 8uas Chain K Binding Site BS03

Receptor Information
>8uas Chain K (length=350) Species: 1830 (Rhodococcus ruber) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRGSHMKAVQYTEIGSEPVVVDIPTPTPGPGEILLKVTAAGLCHSDIFVM
DMPAAQYAYGLPLTLGHEGVGTVAELGEGVTGFGVGDAVAVYGPWGCGAC
HACARGRENYCTRAADLGITPPGLGSPGSMAEYMIVDSARHLVPIGDLDP
VAAAPLTDAGLTPYHAISRVLPLLGPGSTAVVIGVGGLGHVGIQILRAVS
AARVIAVDLDDDRLALAREVGADAAVKSGAGAADAIRELTGGQGATAVFD
FVGAQSTIDTAQQVVAVDGHISVVGIHAGAHAKVGFFMIPFGASVVTPYW
GTRSELMEVVALARAGRLDIHTETFTLDEGPAAYRRLREGSIRGRGVVVP
Ligand information
Ligand IDW3O
InChIInChI=1S/C15H26N2O2Si/c1-15(2,3)20(4,5)19-11-7-10-17-9-6-8-13(12-17)14(16)18/h6,8-9,12H,7,10-11H2,1-5H3,(H-,16,18)/p+1
InChIKeyIGAWBMMYKICDLH-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N)c1ccc[n+](CCCO[Si](C)(C)C(C)(C)C)c1
OpenEye OEToolkits 2.0.7CC(C)(C)[Si](C)(C)OCCC[n+]1cccc(c1)C(=O)N
CACTVS 3.385CC(C)(C)[Si](C)(C)OCCC[n+]1cccc(c1)C(N)=O
FormulaC15 H27 N2 O2 Si
Name1-[3-[~{tert}-butyl(dimethyl)silyl]oxypropyl]pyridine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8uas Chain K Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8uas Structural Characterization of Enzymatic Interactions with Functional Nicotinamide Cofactor Biomimetics
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S40 D153 T157 I271 P293 Y294 W295
Binding residue
(residue number reindexed from 1)		S45 D158 T162 I276 P298 Y299 W300
Annotation score1
External links