Structure of PDB 1og3 Chain A Binding Site BS01

Receptor Information
>1og3 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
VAQSQEFFSDHGTLFIIKTCLGVYIKEFSFRPDQEIVLIPGYEVYQKVRT
QGYNEIFLDSPKRKKSNYNCLYS
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain1og3 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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PDB1og3 Substrate Binding and Catalysis of Ecto-Adp-Ribosyltransferase 2.2 From Rat
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L5 R91 R126 G127 T130 F132 Q144 S147 F160 I189
Binding residue
(residue number reindexed from 1)		L2 R88 R123 G124 T127 F129 Q141 S144 F157 I186
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S147 E159 R184 I189
Catalytic site (residue number reindexed from 1) S144 E156 R181 I186
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:1og3, PDBe:1og3, PDBj:1og3
PDBsum1og3
PubMed12939142
UniProtP20974|NAR2B_RAT T-cell ecto-ADP-ribosyltransferase 2 (Gene Name=Art2b)

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