PDB Entry (5axs)
PDB ID: 5axs Resolution: 1.67 Å Exp. Method: X-RAY DIFFRACTION
PMID: 26404005 DOI: 10.1039/c5cc06904a
Protein
Protein Name: Ferritin light chain
Uniprot ID/ACC: P02791 (FRIL_HORSE) Organism: Equus caballus (Horse)
Gene Symbol: FTL Gene ID: 100051593
Protein Class: OXIDOREDUCTASE
Ligand
Ligand Name:   N-[2-[2,5-bis(oxidanylidene)pyrrol-1-yl]ethyl]-2,3-bis(oxidanyl)benzamide
Canonical SMILES:   Oc1c(O)cccc1C(=O)NCCN2C(=O)C=CC2=O
Standard InChI:   InChI=1S/C13H12N2O5/c16-9-3-1-2-8(12(9)19)13(20)14-6-7-15-10(17)4-5-11(15)18/h1-5,16,19H,6-7H2,(H,14,20)
HET Code:   4LF PubChem:   122206750
DrugBank:   - ChEMBL:   -
Molecular Formula:   C13H12N2O5 Mol. Weight:   276.07462 logP:   -0.2474
HBD:   3 HBA:   5
#Rotatable Bonds:   4 TPSA:   106.94
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Michael Addition CYS 119 A 113.53 9.29 Vinyl Carbonyl
Binding Affinity
-