PDB Entry (5f84)
PDB ID: 5f84 Resolution: 2.5 Å Exp. Method: X-RAY DIFFRACTION
PMID: 27428513 DOI: 10.1038/nchembio.2135
Protein
Protein Name: Coagulation factor IX
Uniprot ID/ACC: P00740 (FA9_HUMAN) Organism: Homo sapiens (Human)
Gene Symbol: F9 Gene ID: 2158
Protein Class: HYDROLASE
Ligand
Ligand Name:   beta-D-glucose
Canonical SMILES:   OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O1)O
Standard InChI:   InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
HET Code:   BGC PubChem:   64689
DrugBank:   DB02379 ChEMBL:   CHEMBL1614854
Molecular Formula:   C6H12O6 Mol. Weight:   180.06339 logP:   -3.2214
HBD:   5 HBA:   6
#Rotatable Bonds:   1 TPSA:   110.38
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Nucleophilic Aliphatic Subsititution SER 53 B 21.74 - Hemiacetal
Binding Affinity
-