PDB Entry (6kc6) |
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PDB ID: 6kc6 | Resolution: 2.12 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 32246052 | DOI: 10.1038/s42003-020-0882-8 | |
Protein |
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Protein Name: E3 ubiquitin-protein ligase RNF31 | |
Uniprot ID/ACC: Q96EP0 (RNF31_HUMAN) | Organism: Homo sapiens (Human) |
Gene Symbol: RNF31 | Gene ID: 55072 |
Protein Class: LIGASE |
Ligand |
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Ligand Name: HOIPIN8 | ||
Canonical SMILES: Cn1cc(cn1)-c1ccc(C(O)=O)c(\C=C\C(=O)c2c(F)cc(cc2F)-c2cn[nH]c2)c1 | ||
Standard InChI: InChI=1S/C23H16F2N4O3/c1-29-12-17(11-28-29)13-2-4-18(23(31)32)14(6-13)3-5-21(30)22-19(24)7-15(8-20(22)25)16-9-26-27-10-16/h2-12H,1H3,(H,26,27)(H,31,32)/b5-3+ | ||
HET Code: D60 | PubChem: - | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C23H16F2N4O3 | Mol. Weight: 434.11905 | logP: 4.3497 |
HBD: 2 | HBA: 5 | |
#Rotatable Bonds: 6 | TPSA: 100.87 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Michael Addition | CYS 885 | E | 64.89 | 11.29 | Vinyl Carbonyl |
Binding Affinity |
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