PDB Entry (1r16)
PDB ID: 1r16 Resolution: 2.0 Å Exp. Method: X-RAY DIFFRACTION
PMID: 15016363 DOI: 10.1016/j.str.2004.02.006
Protein
Protein Name: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase
Uniprot ID/ACC: P29241 (NADA_APLCA) Organism: Aplysia californica (California sea hare)
Gene Symbol: - Gene ID: 100533234
Protein Class: HYDROLASE
Ligand
Ligand Name:   ribose-5-phosphate
Canonical SMILES:   O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Standard InChI:   InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5+/m1/s1
HET Code:   N PubChem:   440101
DrugBank:   - ChEMBL:   CHEMBL605020
Molecular Formula:   C5H11O8P Mol. Weight:   230.01915 logP:   -2.4653
HBD:   5 HBA:   6
#Rotatable Bonds:   3 TPSA:   136.68
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Composite Reaction GLU 179 A 17.06 11.29 Hemiacetal
Binding Affinity
-