PDB Entry (4rsr)
PDB ID: 4rsr Resolution: 2.25 Å Exp. Method: X-RAY DIFFRACTION
PMID: 25760600 DOI: 10.1107/S1399004714027552
Protein
Protein Name: Arsenic methyltransferase
Uniprot ID/ACC: C0JV69 (C0JV69_9RHOD) Organism: Cyanidioschyzon sp. 5508
Gene Symbol: arsM Gene ID: -
Protein Class: TRANSFERASE
Ligand
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
-