Structure of PDB 3rok Chain A Binding Site BS01

Receptor Information
>3rok Chain A (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WRQTWSGPGTTKRFPETVLARCVKYTEIHPEMRHVDCQSVWDAFKGAFIS
KHPCDITEEDYQPLMKLGTQTVPCNKILLWSRIKDLAHQFTQVQRDMFTL
EDTLLGYLADDLTWCGEFDTSKINYQSCPDWRKDCSNNPVSVFWKTVSRR
FAEAACDVVHVMLDGSRSKIFDKDSTFGSVEVHNLQPEKVQTLEAWVIHG
GREDSRDLCQDPTIKELESIISKRNIQFSCKNIYRPDKFLQCVKNPEDSS
C
Ligand information
Ligand ID27C
InChIInChI=1S/C9H18FO7P/c1-2-3-4-15-18(13,14)16-5-6-8(11)7(10)9(12)17-6/h6-9,11-12H,2-5H2,1H3,(H,13,14)/t6-,7+,8-,9+/m1/s1
InChIKeyBWGUXMJYTMZOIK-XAVMHZPKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCO[P@](=O)(O)OC[C@@H]1[C@H]([C@@H]([C@H](O1)O)F)O
OpenEye OEToolkits 1.7.6CCCCOP(=O)(O)OCC1C(C(C(O1)O)F)O
ACDLabs 12.01FC1C(O)C(OC1O)COP(=O)(OCCCC)O
CACTVS 3.370CCCCO[P](O)(=O)OC[C@H]1O[C@H](O)[C@@H](F)[C@@H]1O
CACTVS 3.370CCCCO[P](O)(=O)OC[CH]1O[CH](O)[CH](F)[CH]1O
FormulaC9 H18 F O7 P
Name5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-alpha-D-arabinofuranose;
Inhibitor CZ-27 based on arabinosyl-2-fluoro-2-deoxynicotinamide mononucleotide, bound form;
5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-alpha-D-arabinose;
5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-D-arabinose;
5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-arabinose
ChEMBL
DrugBank
ZINCZINC000098208103
PDB chain3rok Chain A 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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PDB3rok Catalysis-based inhibitors of the calcium signaling function of CD38.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		L124 W125 S126 R127 L145 S220 T221 F222 E226
Binding residue
(residue number reindexed from 1)		L79 W80 S81 R82 L100 S175 T176 F177 E181
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E146 T221 E226
Catalytic site (residue number reindexed from 1) E101 T176 E181
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:3rok, PDBe:3rok, PDBj:3rok
PDBsum3rok
PubMed22142305
UniProtP28907|CD38_HUMAN ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (Gene Name=CD38)

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