Structure of PDB 1og4 Chain A Binding Site BS01

Receptor Information
>1og4 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
VAQSQEFFSDHGTLFIIKTCLGVYIKEFSFRPDQEAVLIPGYEVYQKVRT
QGYNEIFLDSPKRKKSNYNCLYS
Ligand information
Ligand IDNAI
InChIInChI=1S/C21H29N7O14P2/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/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBOPGDPNILDQYTO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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
FormulaC21 H29 N7 O14 P2
Name1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE;
NADH
ChEMBLCHEMBL1234616
DrugBankDB00157
ZINCZINC000008215403
PDB chain1og4 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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PDB1og4 Substrate Binding and Catalysis of Ecto-Adp-Ribosyltransferase 2.2 From Rat
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L5 N87 R91 R126 G127 F132 Q144 S147 S148 F160
Binding residue
(residue number reindexed from 1)		L2 N84 R88 R123 G124 F129 Q141 S144 S145 F157
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S147 E159 R184 A189
Catalytic site (residue number reindexed from 1) S144 E156 R181 A186
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:1og4, PDBe:1og4, PDBj:1og4
PDBsum1og4
PubMed12939142
UniProtP20974|NAR2B_RAT T-cell ecto-ADP-ribosyltransferase 2 (Gene Name=Art2b)

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