PDB Entry (6iux) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6iux | Resolution: 1.2 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: None | |
Protein |
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Protein Name: [Protein ADP-ribosylarginine] hydrolase | |
Protein Class: HYDROLASE | |
Uniprot ID/ACC: P54922 (ADPRH_HUMAN) | Organism: Homo sapiens |
Gene Symbol: ADPRH | Gene ID: 141 |
Pocket Descriptors | |
Volume: 390.4 | Depth: 13.3207 |
Hydrophobicity: 0.666667 | Drug Score: 0.0579273 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: [(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL [HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE | ||
HET ID: AR6 | PubChem: 447048 | |
DrugBank: DB02059 | ChEMBL: CHEMBL1231039 | |
Canonical SMILES: O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(OC[C@H]2O[C@@H]([C@@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | ||
Standard InChI: InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1 | ||
Molecular Formula: C15H23N5O14P2 | Mol. Weight: 559.31573 | Heavy Atoms: 36 |
Charge: 0 | Is Chiral: True | logP: -2.7015 |
HBD: 8 | HBA: 19 | TPSA: 311.14 |
#Bonds: 47 | #Rotatable Bonds: 9 | Shape Complexity: 0.6666667 |
Stereocomplexity: 0.6666667 | Ligand Type: Small Molecule |
Binding Affinity |
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