PDB Entry (2qxj)
PDB ID: 2qxj Resolution: 2.1 Å Exp. Method: X-RAY DIFFRACTION
PMID: 17909180 DOI: 10.1073/pnas.0707811104
Protein
Protein Name: Kallikrein-7
Uniprot ID/ACC: P49862 (KLK7_HUMAN) Organism: Homo sapiens (Human)
Gene Symbol: KLK7 Gene ID: 5650
Protein Class: HYDROLASE
Ligand
Ligand Name:   Suc-Ala-Ala-Pro-Phe-chloromethylketone
Canonical SMILES:   C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)CCl
Standard InChI:   InChI=1S/C25H33ClN4O7/c1-15(27-21(32)10-11-22(33)34)23(35)28-16(2)25(37)30-12-6-9-19(30)24(36)29-18(20(31)14-26)13-17-7-4-3-5-8-17/h3-5,7-8,15-16,18-19H,6,9-14H2,1-2H3,(H,27,32)(H,28,35)(H,29,36)(H,33,34)/t15-,16-,18-,19-/m0/s1
HET Code:   K7J PubChem:   10459843
DrugBank:   - ChEMBL:   -
Molecular Formula:   C25H33ClN4O7 Mol. Weight:   536.2038 logP:   0.387
HBD:   4 HBA:   6
#Rotatable Bonds:   13 TPSA:   161.98
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Composite Reaction HIS 57 A 71.33 6.08 Halomethyl Carbonyl
Composite Reaction SER 195 A 11.12 - Halomethyl Carbonyl
Binding Affinity
-