PDB Entry (6s7h)

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Visualizer: MichelaNGLo

PDB ID: 6s7h Resolution: 1.85 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: 10.1002/adtp.201900075
Protein
Protein Name: 5'-nucleotidase
Protein Class: TRANSFERASE
Uniprot ID/ACC: P21589 (5NTD_HUMAN) Organism: Homo sapiens
Gene Symbol: NT5E Gene ID: 4907
Pocket Descriptors
Volume: 1179.46 Depth: 28.299
Hydrophobicity: 0.667897 Drug Score: 0.518107
Pocket Similarity: Calculate
Ligand
Ligand Name:   (N6,N6)-methyl,benzyl-C2-chloro-(alpha,beta)-methylene-ADP
HET ID:   KYW PubChem:   146676950
DrugBank:   - ChEMBL:   -
Canonical SMILES:   O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc(Cl)nc2N(Cc1ccccc1)C)CO[P@@](=O)(CP(=O)(O)O)O
Standard InChI:   InChI=1S/C19H24ClN5O9P2/c1-24(7-11-5-3-2-4-6-11)16-13-17(23-19(20)22-16)25(9-21-13)18-15(27)14(26)12(34-18)8-33-36(31,32)10-35(28,29)30/h2-6,9,12,14-15,18,26-27H,7-8,10H2,1H3,(H,31,32)(H2,28,29,30)/t12-,14-,15-,18-/m1/s1
Molecular Formula:   C19H24ClN5O9P2 Mol. Weight:   563.8225 Heavy Atoms:   36
Charge:   0 Is Chiral:   True logP:   1.0725
HBD:   5 HBA:   14 TPSA:   220.21
#Bonds:   43 #Rotatable Bonds:   9 Shape Complexity:   0.42105263
Stereocomplexity:   0.2631579 Ligand Type:   Small Molecule
Binding Affinity
-