PDB Entry (6iux)

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PDB ID: 6iux Resolution: 1.2 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: None
Protein
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
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
-