PDB Entry (5urc)
PDB ID: 5urc Resolution: 1.85 Å Exp. Method: X-RAY DIFFRACTION
PMID: 28858508 DOI: 10.1021/acs.molpharmaceut.7b00553
Protein
Protein Name: Hemoglobin subunit alpha
Uniprot ID/ACC: P69905 (HBA_HUMAN) Organism: Homo sapiens (Human)
Gene Symbol: HBA1 Gene ID: 3039
Protein Class: TRANSPORTER
Ligand
Ligand Name:   (5-formylfuran-2-yl)methyl acetate
Canonical SMILES:   CC(=O)OCc1ccc(o1)C=O
Standard InChI:   InChI=1S/C8H8O4/c1-6(10)11-5-8-3-2-7(4-9)12-8/h2-4H,5H2,1H3
HET Code:   8MV PubChem:   66349
DrugBank:   - ChEMBL:   -
Molecular Formula:   C8H8O4 Mol. Weight:   168.04225 logP:   1.1552
HBD:   0 HBA:   4
#Rotatable Bonds:   3 TPSA:   56.51
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Imine Condensation VAL 1 A 39.88 - Aldehyde
Binding Affinity
-