Structure of PDB 1s2g Chain B Binding Site BS01

Receptor Information
>1s2g Chain B (length=167) Species: 1587 (Lactobacillus helveticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKAVVPTGKIYLGSPFYSDAQRERAAKAKELLAKNPSIAHVFFPFDDGFT
DPDEKNPEIGGIRSMVWRDATYQNDLTGISNATCGVFLYDMDQLDDGSAF
EIGFMRAMHKPVILVPFTEHPEKEKKMNLMIAQGVTTIIDGNTEFEKLAD
YNFNECPSNPVRGYGIY
Ligand information
Ligand ID3D1
InChIInChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
InChIKeyOLXZPDWKRNYJJZ-RRKCRQDMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CC(C(O3)CO)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3)CO)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO)O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N
FormulaC10 H13 N5 O3
Name(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol;
2'-DEOXYADENOSINE
ChEMBLCHEMBL449329
DrugBank
ZINCZINC000001081581
PDB chain1s2g Chain B Residue 1169 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1s2g Structures of purine 2'-deoxyribosyltransferase, substrate complexes, and the ribosylated enzyme intermediate at 2.0 A resolution.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G13 S14 Y17 P44 F45 T71 D75 D95 G97 E101
Binding residue
(residue number reindexed from 1)		G13 S14 Y17 P44 F45 T71 D75 D95 G97 E101
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y11 D75 D95 E101
Catalytic site (residue number reindexed from 1) Y11 D75 D95 E101
Enzyme Commision number 2.4.2.6: nucleoside deoxyribosyltransferase.
Gene Ontology
Molecular Function
GO:0016757 glycosyltransferase activity
GO:0050144 nucleoside deoxyribosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:1s2g, PDBe:1s2g, PDBj:1s2g
PDBsum1s2g
PubMed14992575
UniProtQ8RLY5

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