4UFD
Thrombin in complex with 4-(((1-((2S)-1-((2R)-2-(benzylsulfonylamino)- 3-phenyl-propanoyl)pyrrolidin-2-yl)-1-oxo-ethyl)amino)methyl) benzamidine
Summary for 4UFD
Entry DOI | 10.2210/pdb4ufd/pdb |
Related | 4UFE 4UFF 4UFG |
Descriptor | THROMBIN HEAVY CHAIN, HIRUDIN VARIANT-2, THROMBIN LIGHT CHAIN, ... (9 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 | 35726.53 |
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: 26762840DOI: 10.1002/CMDC.201500531 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.429 Å) |
Structure validation
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