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Structure paper

TitleThink twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin
Journal, issue, pagesJ. Mol. Biol., Vol. 391, Page 552-564, Year 2009
Publish dateNov 6, 2007 (structure data deposition date)
AuthorsBaum, B. / Muley, L. / Heine, A. / Smolinski, M. / Hangauer, D. / Klebe, G.
External linksJ. Mol. Biol. / PubMed:19520086
MethodsX-ray diffraction
Resolution1.58 - 2.25 Å
Structure data

PDB-2zc9:
Thrombin in complex with Inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-2zda:
Exploring Thrombin S1 pocket
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-2zfp:
Thrombin Inibition
Method: X-RAY DIFFRACTION / Resolution: 2.25 Å

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

PDB-2zo3:
Bisphenylic Thrombin Inhibitors
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-3dhk:
Bisphenylic Thrombin Inhibitors
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-3dux:
Understanding Thrombin Inhibition
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-3f68:
Thrombin Inhibition
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

Chemicals

ChemComp-NA:
Unknown entry

ChemComp-22U:
D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide

ChemComp-HOH:
WATER

ChemComp-PO4:
PHOSPHATE ION

ChemComp-32U:
D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide

ChemComp-19U:
1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide

ChemComp-29U:
1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide

ChemComp-33U:
beta-phenyl-D-phenylalanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

ChemComp-23U:
beta-phenyl-D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide

ChemComp-64U:
3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide

ChemComp-91U:
N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide

Source
  • homo sapiens (human)
  • hirudo medicinalis (medicinal leech)
KeywordsBLOOD CLOTTING/HYDROLASE INHIBITOR / Blood Clotting/Serine Protease Inhibitors / Secreted / Sulfation / Acute phase / Blood coagulation / Cleavage on pair of basic residues / Disease mutation / Gamma-carboxyglutamic acid / Glycoprotein / Hydrolase / Kringle / Zymogen / BLOOD CLOTTING-HYDROLASE INHIBITOR COMPLEX / Blood Clotting/Hydrolase Inhibitors / Protease / Serine protease / Hydrolase/Hydrolase Inhibitor / Blood Clotting / Hydrolase Inhibitor / Protease inhibitor / Serine protease inhibitor / Hydrolase-Hydrolase Inhibitor complex

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