PDB Entry (1r16) |
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PDB ID: 1r16 | Resolution: 2.0 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 15016363 | DOI: 10.1016/j.str.2004.02.006 | |
Protein |
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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 |
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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 |
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