PDB Entry (1zlr)
PDB ID: 1zlr Resolution: 2.5 Å Exp. Method: X-RAY DIFFRACTION
PMID: 16876411 DOI: 10.1016/j.bmcl.2006.07.043
Protein
Protein Name: Coagulation factor XI
Uniprot ID/ACC: P03951 (FA11_HUMAN) Organism: Homo sapiens (Human)
Gene Symbol: F11 Gene ID: 2160
Protein Class: HYDROLASE
Ligand
Ligand Name:   (1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINATE
Canonical SMILES:   NC(=N)NC[C@H](OC(=O)c1cccnc1)c1ccc(cc1)B1OC[C@@H](CO)O1
Standard InChI:   InChI=1S/C18H21BN4O5/c20-18(21)23-9-16(27-17(25)13-2-1-7-22-8-13)12-3-5-14(6-4-12)19-26-11-15(10-24)28-19/h1-8,15-16,24H,9-11H2,(H4,20,21,23)/t15-,16+/m1/s1
HET Code:   368 PubChem:   6857688
DrugBank:   DB07023 ChEMBL:   CHEMBL1230053
Molecular Formula:   C18H21BN4O5 Mol. Weight:   384.1605 logP:   -0.43433
HBD:   4 HBA:   7
#Rotatable Bonds:   7 TPSA:   139.78
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Borylation SER 195 A 21.14 - Boronic Acid
Binding Affinity
-