Structure of PDB 3rop Chain A Binding Site BS01

Receptor Information
>3rop Chain A (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
RFAEAACDVVHVMLDGSRSKIFDKDSTFGSVEVHNLQPEKVQTLEAWVIH
GGREDSRDLCQDPTIKELESIISKRNIQFSCKNIYRPDKFLQCVKNPEDS
SC
Ligand information
Ligand ID50A
InChIInChI=1S/C5H10FO7P/c6-3-4(7)2(13-5(3)8)1-12-14(9,10)11/h2-5,7-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5+/m1/s1
InChIKeyNOTDWSJIOCLYHZ-AIHAYLRMSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC1C(O)C(OC1O)COP(=O)(O)O
CACTVS 3.370O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH]1F
OpenEye OEToolkits 1.7.6C(C1C(C(C(O1)O)F)O)OP(=O)(O)O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@H]([C@H](O1)O)F)O)OP(=O)(O)O
CACTVS 3.370O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]1F
FormulaC5 H10 F O7 P
Name2-deoxy-2-fluoro-5-O-phosphono-alpha-D-ribofuranose;
Inhibitor CZ-50b arabinosyl-2-fluoro-2-deoxynicotinamide mononucleotide, bound form;
2-deoxy-2-fluoro-5-O-phosphono-alpha-D-ribose;
2-deoxy-2-fluoro-5-O-phosphono-D-ribose;
2-deoxy-2-fluoro-5-O-phosphono-ribose
ChEMBL
DrugBank
ZINCZINC000098208501
PDB chain3rop Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rop Catalysis-based inhibitors of the calcium signaling function of CD38.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		L124 W125 S126 L145 S220 T221 F222 E226
Binding residue
(residue number reindexed from 1)		L80 W81 S82 L101 S176 T177 F178 E182
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E146 T221 E226
Catalytic site (residue number reindexed from 1) E102 T177 E182
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:3rop, PDBe:3rop, PDBj:3rop
PDBsum3rop
PubMed22142305
UniProtP28907|CD38_HUMAN ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (Gene Name=CD38)

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