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Structure paper

TitleStructural Studies on the Inhibitory Binding Mode of Aromatic Coumarinic Esters to Human Kallikrein-Related Peptidase 7.
Journal, issue, pagesJ. Med. Chem., Vol. 63, Page 5723-5733, Year 2020
Publish dateAug 6, 2019 (structure data deposition date)
AuthorsHanke, S. / Tindall, C.A. / Pippel, J. / Ulbricht, D. / Pirotte, B. / Reboud-Ravaux, M. / Heiker, J.T. / Strater, N.
External linksJ. Med. Chem. / PubMed:32374603
MethodsX-ray diffraction
Resolution1.85 - 2.23 Å
Structure data

PDB-6shh:
Human kallikrein 7 with aromatic coumarinic ester compound 1 covalently bound to H57
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-6shi:
Human kallikrein 7 with aromatic coumarinic ester compound 2 covalently bound to H57
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-6sju:
Human kallikrein 7 with aromatic coumarinic ester compound 3 covalently bound to H57
Method: X-RAY DIFFRACTION / Resolution: 1.97 Å

PDB-6y4s:
Human kallikrein-related peptidase 7 (KLK7) in the unliganded state
Method: X-RAY DIFFRACTION / Resolution: 2.23 Å

Chemicals

ChemComp-PGE:
TRIETHYLENE GLYCOL

ChemComp-SO4:
SULFATE ION

ChemComp-SH7:
(3-chlorophenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate

ChemComp-EPE:
4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / pH buffer*YM

ChemComp-HOH:
WATER

ChemComp-SH8:
6-methyl-2-oxidanylidene-chromene-3-carboxylic acid

ChemComp-LFW:
(3-iodanylphenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate

Source
  • homo sapiens (human)
KeywordsHYDROLASE / Serine Protease / Covalent Inhibitor / Complex / kallikrein 7 / hK7

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