PDB Entry (5qiw) |
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PDB ID: 5qiw | Resolution: 1.71 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: - | |
Protein |
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Protein Name: Ubiquitin thioesterase OTUB2 | |
Uniprot ID/ACC: Q96DC9 (OTUB2_HUMAN) | Organism: Homo sapiens (Human) |
Gene Symbol: OTUB2 | Gene ID: 78990 |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: PCM-0102660 | ||
Canonical SMILES: Cc1ccc(cc1)/C=N/C(=O)CCl | ||
Standard InChI: InChI=1S/C10H10ClNO/c1-8-2-4-9(5-3-8)7-12-10(13)6-11/h2-5,7H,6H2,1H3/b12-7+ | ||
HET Code: J5S | PubChem: - | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C10H10ClNO | Mol. Weight: 195.04509 | logP: 2.17932 |
HBD: 0 | HBA: 1 | |
#Rotatable Bonds: 2 | TPSA: 29.43 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Nucleophilic Aliphatic Subsititution | CYS 51 | A | 9.45 | 11.79 | Halomethyl Carbonyl |
Binding Affinity |
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