Structure of PDB 2o3r Chain B Binding Site BS01

Receptor Information
>2o3r Chain B (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RWRQTWSGPGTTKRFPETVLARCVKYTEIHPEMRHVDCQSVWDAFKGAFI
SKHPCDITEEDYQPLMKLGTQTVPCNKILLWSRIKDLAHQFTQVQRDMFT
LEDTLLGYLADDLTWCGEFDTSKINYQSCPDWRKDCSNNPVSVFWKTVSR
RFAEAACDVVHVMLDGSRSKIFDKDSTFGSVDVHNLQPEKVQTLEAWVIH
GGREDSRDLCQDPTIKELESIISKRNIQFSCKNIYRPDKFLQCVKNPEDS
SC
Ligand information
Ligand IDCXR
InChIInChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/b16-12+/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
InChIKeyBQOHYSXSASDCEA-JDDYZZJWSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O[CH]1[CH](O)[CH]2O[CH]1CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=N)[N]2C=Nc45
OpenEye OEToolkits 1.7.2[H]/N=C/1\c2c3n(cn2)C4C(C(C(O4)COP(=O)(OP(=O)(OCC5C(C(C(N1C=N3)O5)O)O)O)O)O)O
CACTVS 3.370O[C@H]1[C@@H](O)[C@H]2O[C@@H]1CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=N)[N@]2C=Nc45
OpenEye OEToolkits 1.7.2c1nc2c3n1C4C(C(C(O4)COP(=O)(OP(=O)(OCC5C(C(C(O5)N(C2=N)C=N3)O)O)O)O)O)O
ACDLabs 12.01O=P4(OCC5OC(n1c2N=CN(C(=[N@H])c2nc1)C3OC(C(O)C3O)COP(=O)(O)O4)C(O)C5O)O
FormulaC15 H21 N5 O13 P2
NameCYCLIC ADENOSINE DIPHOSPHATE-RIBOSE;
CYCLIC ADP-RIBOSE
ChEMBL
DrugBank
ZINC
PDB chain2o3r Chain B Residue 301 [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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PDB2o3r Structural basis for formation and hydrolysis of the calcium messenger cyclic ADP-ribose by human CD38
Resolution1.75 Å
Binding residue
(original residue number in PDB)		W125 E146 D155 D156 V185 W189 T221
Binding residue
(residue number reindexed from 1)		W81 E102 D111 D112 V141 W145 T177
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E146 T221 D226
Catalytic site (residue number reindexed from 1) E102 T177 D182
Enzyme Commision number 2.4.99.20: 2'-phospho-ADP-ribosyl cyclase/2'-phospho-cyclic-ADP-ribose transferase.
3.2.2.-
3.2.2.6: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase.
Gene Ontology
Molecular Function
GO:0061809 NAD+ nucleotidase, cyclic ADP-ribose generating

View graph for
Molecular Function
External links
PDB RCSB:2o3r, PDBe:2o3r, PDBj:2o3r
PDBsum2o3r
PubMed17182614
UniProtP28907|CD38_HUMAN ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (Gene Name=CD38)

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