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Structure paper

TitleNon-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.
Journal, issue, pagesJ. Mol. Biol., Vol. 397, Page 1042-1054, Year 2010
Publish dateJan 21, 2008 (structure data deposition date)
AuthorsBaum, B. / Muley, L. / Smolinski, M. / Heine, A. / Hangauer, D. / Klebe, G.
External linksJ. Mol. Biol. / PubMed:20156458
MethodsX-ray diffraction
Resolution1.6 - 1.96 Å
Structure data

PDB-2zgb:
Thrombin Inhibition
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-2zhq:
Thrombin Inhibition
Method: X-RAY DIFFRACTION / Resolution: 1.96 Å

PDB-2zi2:
Thrombin Inhibition
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-2znk:
Thrombin Inhibition
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

Chemicals

ChemComp-NA:
Unknown entry

ChemComp-21U:
D-leucyl-N-(3-chlorobenzyl)-L-prolinamide

ChemComp-HOH:
WATER

ChemComp-27U:
N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide

ChemComp-24U:
1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

ChemComp-BEN:
BENZAMIDINE

ChemComp-31U:
D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

Source
  • homo sapiens (human)
  • hirudo medicinalis (medicinal leech)
KeywordsHydrolase/Hydrolase Inhibitor / Blood Clotting / Hydrolase Inhibitor / Acute phase / Blood coagulation / Cleavage on pair of basic residues / Disease mutation / Gamma-carboxyglutamic acid / Glycoprotein / Kringle / Protease / Secreted / Serine protease / Hydrolase-Hydrolase Inhibitor complex / Hydrolase Inhibitors

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