PDB Entry (1vc8)

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PDB ID: 1vc8 Resolution: 2.0 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: None
Protein
Protein Name: Diadenosine hexaphosphate hydrolase
Protein Class: HYDROLASE
Uniprot ID/ACC: Q75UV1 (NDX1_THETH) Organism: Thermus thermophilus
Gene Symbol: - Gene ID: 3169127
Pocket Descriptors
Volume: 549.312 Depth: 16.6132
Hydrophobicity: 0.758929 Drug Score: 0.760155
Pocket Similarity: Calculate
Ligand
Ligand Name:   ADENOSINE-5'-PENTAPHOSPHATE
HET ID:   5FA PubChem:   193491
DrugBank:   DB02738 ChEMBL:   CHEMBL1230402
Canonical SMILES:   O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(O[P@@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
Standard InChI:   InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Molecular Formula:   C10H18N5O19P5 Mol. Weight:   667.1408 Heavy Atoms:   39
Charge:   0 Is Chiral:   True logP:   -0.8138
HBD:   9 HBA:   24 TPSA:   421.24
#Bonds:   45 #Rotatable Bonds:   12 Shape Complexity:   0.5
Stereocomplexity:   0.8 Ligand Type:   Small Molecule
Binding Affinity
-