4UFF

Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl- propanamide

Summary for 4UFF

Entry DOI	10.2210/pdb4uff/pdb
Related	4UFD 4UFE 4UFG
Descriptor	THROMBIN HEAVY CHAIN, HIRUDIN VARIANT-2, THROMBIN LIGHT CHAIN, ... (8 entities in total)
Functional Keywords	hydrolase, hydrolase inhibitor complex, serine protease, blood coagulation, blood clotting, convertion of fibrinogen to fibrin, blood clotting inhibitor, thrombin inhibitor, preorganization, glycosylation, blood
Biological source	HOMO SAPIENS (HUMAN) More
Total number of polymer chains	3
Total formula weight	35516.30
Authors	Ruehmann, E.,Heine, A.,Klebe, G. (deposition date: 2015-03-16, release date: 2016-01-27, Last modification date: 2023-12-20)
Primary citation	Ruhmann, E.H.,Rupp, M.,Betz, M.,Heine, A.,Klebe, G. Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures. Chemmedchem, 11:309-, 2016 Cited by PubMed: 26762840 DOI: 10.1002/CMDC.201500531 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.55 Å)

Structure validation