Chlorine in PDB 8jud: 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: 8jud was solved by M.Kamitani, K.Abe-Sato, Y.Oka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.69 / 1.50
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	77.35, 77.35, 62.37, 90, 90, 90
R / Rfree (%)	23.1 / 26

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 8jud). 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: 8jud:

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:26.1 occ:1.00 CL1 B:7SF1 0.0 26.1 1.0 C40 B:7SF1 1.8 21.3 1.0 C39 B:7SF1 2.7 19.6 1.0 C42 B:7SF1 2.8 21.2 1.0 F47 B:7SF1 3.1 21.9 1.0 C44 B:7SF1 3.2 23.7 1.0 F45 B:7SF1 3.2 21.0 1.0 ND1 A:HIS214 3.6 16.0 1.0 CG A:HIS214 3.7 14.8 1.0 O A:HOH414 3.8 22.5 1.0 CE1 A:TYR210 3.8 20.7 1.0 CB A:HIS214 4.0 14.0 1.0 CB A:TYR236 4.0 26.8 1.0 C38 B:7SF1 4.1 21.0 1.0 CE1 A:HIS214 4.1 14.9 1.0 CD2 A:HIS214 4.1 13.5 1.0 C43 B:7SF1 4.1 20.9 1.0 CD2 A:TYR236 4.1 28.6 1.0 CA A:TYR236 4.1 25.1 1.0 N A:TYR236 4.2 24.3 1.0 CD1 A:TYR210 4.3 20.7 1.0 NE2 A:HIS214 4.3 17.4 1.0 F46 B:7SF1 4.5 26.7 1.0 C A:THR235 4.6 23.7 1.0 CG A:TYR236 4.6 26.0 1.0 C37 B:7SF1 4.6 19.1 1.0 O A:THR235 4.7 22.1 1.0 O A:VAL231 4.9 18.2 1.0 CZ A:TYR210 4.9 22.5 1.0 O A:TYR233 5.0 18.5 1.0

K.Abe-Sato, H.Tabuse, H.Kanazawa, M.Kamitani, M.Endo, S.Tokura, S.Wakabayashi, T.Yahara, T.Takeda, K.Hitaka, E.Gunji, N.Kojima, Y.Oka. Structure-Based Optimization and Biological Evaluation of Potent and Selective Mmp-7 Inhibitors For Kidney Fibrosis. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 37861435
DOI: 10.1021/ACS.JMEDCHEM.3C01166