4X8T: Factor Viia In Complex With The Inhibitor 7-chloro-3,4- Dihydroisoquinolin-1(2h)-one

Citation:
Abstract
A multidisciplinary, fragment-based screening approach involving protein ensemble docking and biochemical and NMR assays is described. This approach led to the discovery of several structurally diverse, neutral surrogates for cationic factor VIIa P1 groups, which are generally associated with poor pharmacokinetic (PK) properties. Among the novel factor VIIa inhibitory fragments identified were aryl halides, lactams, and heterocycles. Crystallographic structures for several bound fragments were obtained, leading to the successful design of a potent factor VIIa inhibitor with a neutral lactam P1 and improved permeability.
PDB ID: 4X8TDownload
MMDB ID: 128123
PDB Deposition Date: 2014/12/10
Updated in MMDB: 2015/04
Experimental Method:
x-ray diffraction
Resolution: 2.2  Å
Source Organism:
Similar Structures:
Biological Unit for 4X8T: dimeric; determined by author and by software (PISA)
Molecular Components in 4X8T
Label Count Molecule
Proteins (2 molecules)
1
Factor Viia (Heavy Chain)(Gene symbol: F7)
Molecule annotation
1
Factor Viia (Light Chain)(Gene symbol: F7)
Molecule annotation
Chemicals (6 molecules)
1
1
2
1
3
3
4
1
* Click molecule labels to explore molecular sequence information.

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