PDB Entry (3zww) |
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PDB ID: 3zww | Resolution: 2.3 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 22138343 | DOI: 10.1016/J.JMB.2011.11.022 | |
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: ara-2′F-NAD+ | ||
Canonical SMILES: NC(=O)c1cc[n+](cc1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H]1F | ||
Standard InChI: InChI=1S/C21H26FN7O13P2/c22-12-14(30)10(40-20(12)28-3-1-9(2-4-28)18(24)33)5-38-43(34,35)42-44(36,37)39-6-11-15(31)16(32)21(41-11)29-8-27-13-17(23)25-7-26-19(13)29/h1-4,7-8,10-12,14-16,20-21,30-32H,5-6H2,(H5-,23,24,25,26,33,34,35,36,37)/p+1/t10-,11-,12+,14-,15-,16-,20-,21-/m1/s1 | ||
HET Code: AVU | PubChem: - | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C21H27FN7O13P2+ | Mol. Weight: 666.11206 | logP: -2.0387 |
HBD: 7 | HBA: 16 | |
#Rotatable Bonds: 11 | TPSA: 298.03 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Nucleophilic Acyl Substitution | GLU 179 | A | 16.29 | 10.45 | Aminium Ion |
Binding Affinity |
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