Chlorine in PDB 7wxx: Crystal Structure of Human Mmp-7 in Complex with Inhibitor

All present enzymatic activity of Crystal Structure of Human Mmp-7 in Complex with Inhibitor:
3.4.24.23;

The structure of Crystal Structure of Human Mmp-7 in Complex with Inhibitor, PDB code: 7wxx was solved by M.Kamitani, Y.Oka, H.Tabuse, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.70 / 1.50
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	77.36, 77.36, 62.71, 90, 90, 90
R / Rfree (%)	17 / 20.3

The structure of Crystal Structure of Human Mmp-7 in Complex with Inhibitor also contains other interesting chemical elements:

Calcium	(Ca)	2 atoms
Fluorine	(F)	3 atoms
Zinc	(Zn)	2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human Mmp-7 in Complex with Inhibitor (pdb code 7wxx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Human Mmp-7 in Complex with Inhibitor, PDB code: 7wxx:

Chlorine binding site 1 out of 1 in the Crystal Structure of Human Mmp-7 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Mmp-7 in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1 b:31.3 occ:1.00 CL1 B:7SF1 0.0 31.3 1.0 C40 B:7SF1 1.8 25.2 1.0 C42 B:7SF1 2.7 24.5 1.0 C39 B:7SF1 2.8 23.4 1.0 F47 B:7SF1 3.1 27.6 1.0 F45 B:7SF1 3.1 27.4 1.0 C44 B:7SF1 3.1 31.0 1.0 CG A:HIS214 3.6 18.4 1.0 ND1 A:HIS214 3.6 20.0 1.0 O A:HOH456 3.8 27.9 1.0 CE1 A:TYR210 3.9 22.7 1.0 CB A:HIS214 3.9 16.5 1.0 CD2 A:HIS214 4.0 16.6 1.0 C43 B:7SF1 4.0 22.5 1.0 CB A:TYR236 4.0 33.2 1.0 CE1 A:HIS214 4.1 20.1 1.0 C38 B:7SF1 4.1 26.6 1.0 CA A:TYR236 4.2 33.5 1.0 CD2 A:TYR236 4.2 27.9 1.0 N A:TYR236 4.3 29.7 1.0 NE2 A:HIS214 4.3 18.7 1.0 CD1 A:TYR210 4.3 23.1 1.0 F46 B:7SF1 4.5 33.9 1.0 C37 B:7SF1 4.6 21.7 1.0 C A:THR235 4.6 30.6 1.0 CG A:TYR236 4.7 31.3 1.0 O A:THR235 4.7 30.4 1.0 O A:VAL231 5.0 18.9 1.0

H.Tabuse, K.Abe-Sato, H.Kanazawa, M.Yashiro, Y.Tamura, M.Kamitani, K.Hitaka, E.Gunji, A.Mitani, N.Kojima, Y.Oka. Discovery of Highly Potent and Selective Matrix Metalloproteinase-7 Inhibitors By Hybridizing the S1' Subsite Binder with Short Peptides. J.Med.Chem. V. 65 13253 2022.
ISSN: ISSN 0022-2623
PubMed: 36137271
DOI: 10.1021/ACS.JMEDCHEM.2C01088