Structure of PDB 1og1 Chain A Binding Site BS01

Receptor Information
>1og1 Chain A (length=223) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLMLDTAPNAFDDQYEGCVNKMEEKAPLLLQEDFNMNAKLKVAWEEAKKR
WNNIKPSRSYPKGFNDFHGTALVAYTGSIAVDFNRAVREFKENPGQFHYK
AFHYYLTRALQLLSNGDCHSVYRGTKTRFHYTGAGSVRFGQFTSSSLSKK
VAQSQEFFSDHGTLFIIKTCLGVYIKEFSFRPDQEEVLIPGYEVYQKVRT
QGYNEIFLDSPKRKKSNYNCLYS
Ligand information
Ligand IDTAD
InChIInChI=1S/C20H27N7O13P2S/c21-16-10-18(24-4-23-16)27(5-25-10)20-14(31)12(29)9(40-20)2-38-42(35,36)6-41(33,34)37-1-8-11(28)13(30)15(39-8)19-26-7(3-43-19)17(22)32/h3-5,8-9,11-15,20,28-31H,1-2,6H2,(H2,22,32)(H,33,34)(H,35,36)(H2,21,23,24)/t8-,9-,11-,12-,13-,14-,15-,20-/m1/s1
InChIKeyCRWWKLKZKYLFQV-HVIRUEHBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(nc(s1)C2C(C(C(O2)COP(=O)(CP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1csc(n1)[CH]2O[CH](CO[P](O)(=O)C[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
ACDLabs 10.04O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)CP(=O)(O)OCC5OC(c4nc(cs4)C(=O)N)C(O)C5O
OpenEye OEToolkits 1.5.0c1c(nc(s1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(C[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1csc(n1)[C@@H]2O[C@H](CO[P@](O)(=O)C[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
FormulaC20 H27 N7 O13 P2 S
NameBETA-METHYLENE-THIAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE
ChEMBL
DrugBank
ZINCZINC000024536476
PDB chain1og1 Chain A Residue 1227 [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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PDB1og1 Substrate Binding and Catalysis of Ecto-Adp-Ribosyltransferase 2.2 From Rat
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L5 N87 R91 R126 G127 Q144 S147 S148 F160 E189
Binding residue
(residue number reindexed from 1)		L2 N84 R88 R123 G124 Q141 S144 S145 F157 E186
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) S147 E159 R184 E189
Catalytic site (residue number reindexed from 1) S144 E156 R181 E186
Enzyme Commision number 2.4.2.31: NAD(+)--protein-arginine ADP-ribosyltransferase.
3.2.2.5: NAD(+) glycohydrolase.
Gene Ontology
Molecular Function
GO:0106274 NAD+-protein-arginine ADP-ribosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:1og1, PDBe:1og1, PDBj:1og1
PDBsum1og1
PubMed12939142
UniProtP20974|NAR2B_RAT T-cell ecto-ADP-ribosyltransferase 2 (Gene Name=Art2b)

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