PDB Entry (4rsr) |
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PDB ID: 4rsr | Resolution: 2.25 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 25760600 | DOI: 10.1107/S1399004714027552 | |
Protein |
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Protein Name: Arsenic methyltransferase | |
Uniprot ID/ACC: C0JV69 (C0JV69_9RHOD) | Organism: Cyanidioschyzon sp. 5508 |
Gene Symbol: arsM | Gene ID: - |
Protein Class: TRANSFERASE |
Ligand |
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Ligand Name: Roxarsone | ||
Canonical SMILES: OC1=CC=C(C=C1[N+]([O-])=O)[As](O)(O)=O | ||
Standard InChI: InChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12) | ||
HET Code: RXO | PubChem: 5104 | |
DrugBank: DB11458 | ChEMBL: CHEMBL1321154 | |
Molecular Formula: C6H6AsNO6 | Mol. Weight: 262.9411 | logP: -1.1386 |
HBD: 3 | HBA: 4 | |
#Rotatable Bonds: 2 | TPSA: 120.9 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Nucleophilic Addition to a Double Bond | CYS 224 | A | 9.6 | 10.18 | Arsenic Acid | |
Nucleophilic Addition to a Double Bond | CYS 174 | A | 17.56 | 13.88 | Arsenic Acid |
Binding Affinity |
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