PDB Entry (3rop)
PDB ID: 3rop Resolution: 1.94 Å Exp. Method: X-RAY DIFFRACTION
PMID: 22142305 DOI: 10.1021/bi201509f
Protein
Protein Name: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1
Uniprot ID/ACC: P28907 (CD38_HUMAN) Organism: Homo sapiens (Human)
Gene Symbol: CD38 Gene ID: 952
Protein Class: HYDROLASE
Ligand
Ligand Name:   2-deoxy-2-fluoro-5-O-phosphono-alpha-D-ribofuranose
Canonical SMILES:   O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1F
Standard InChI:   InChI=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
HET Code:   50A PubChem:   54751683
DrugBank:   - ChEMBL:   -
Molecular Formula:   C5H10FO7P Mol. Weight:   232.01482 logP:   -1.4881
HBD:   4 HBA:   5
#Rotatable Bonds:   3 TPSA:   116.45
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Nucleophilic Acyl Substitution GLU 226 A 13.27 11.2 Hemiacetal
Binding Affinity
-