Structure of PDB 8uas Chain J Binding Site BS03

Receptor Information
>8uas Chain J (length=349) Species: 1830 (Rhodococcus ruber) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSHMKAVQYTEIGSEPVVVDIPTPTPGPGEILLKVTAAGLCHSDIFVMD
MPAAQYAYGLPLTLGHEGVGTVAELGEGVTGFGVGDAVAVYGPWGCGACH
ACARGRENYCTRAADLGITPPGLGSPGSMAEYMIVDSARHLVPIGDLDPV
AAAPLTDAGLTPYHAISRVLPLLGPGSTAVVIGVGGLGHVGIQILRAVSA
ARVIAVDLDDDRLALAREVGADAAVKSGAGAADAIRELTGGQGATAVFDF
VGAQSTIDTAQQVVAVDGHISVVGIHAGAHAKVGFFMIPFGASVVTPYWG
TRSELMEVVALARAGRLDIHTETFTLDEGPAAYRRLREGSIRGRGVVVP
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 J 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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PDB8uas Structural Characterization of Enzymatic Interactions with Functional Nicotinamide Cofactor Biomimetics
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S40 D153 T157 P293 Y294 W295
Binding residue
(residue number reindexed from 1)		S44 D157 T161 P297 Y298 W299
Annotation score1
External links