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Chlorine in PDB 1jh1: Crystal Structure of Mmp-8 Complexed with A 6H-1,3,4- Thiadiazine Derived Inhibitor

Enzymatic activity of Crystal Structure of Mmp-8 Complexed with A 6H-1,3,4- Thiadiazine Derived Inhibitor

All present enzymatic activity of Crystal Structure of Mmp-8 Complexed with A 6H-1,3,4- Thiadiazine Derived Inhibitor:
3.4.24.34;

Protein crystallography data

The structure of Crystal Structure of Mmp-8 Complexed with A 6H-1,3,4- Thiadiazine Derived Inhibitor, PDB code: 1jh1 was solved by J.Schroder, A.Henke, H.Wenzel, H.Brandstetter, H.G.Stammler, A.Stammler, W.D.Pfeiffer, H.Tschesche, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 32.990, 69.380, 72.090, 90.00, 90.00, 90.00
R / Rfree (%) 21.1 / 26.4

Other elements in 1jh1:

The structure of Crystal Structure of Mmp-8 Complexed with A 6H-1,3,4- Thiadiazine Derived Inhibitor also contains other interesting chemical elements:

Calcium (Ca) 2 atoms
Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Mmp-8 Complexed with A 6H-1,3,4- Thiadiazine Derived Inhibitor (pdb code 1jh1). 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 Mmp-8 Complexed with A 6H-1,3,4- Thiadiazine Derived Inhibitor, PDB code: 1jh1:

Chlorine binding site 1 out of 1 in 1jh1

Go back to Chlorine Binding Sites List in 1jh1
Chlorine binding site 1 out of 1 in the Crystal Structure of Mmp-8 Complexed with A 6H-1,3,4- Thiadiazine Derived 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 Mmp-8 Complexed with A 6H-1,3,4- Thiadiazine Derived Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1000

b:25.8
occ:1.00
CL1 A:JST1000 0.0 25.8 1.0
C3 A:JST1000 1.7 25.2 1.0
C2 A:JST1000 2.7 25.1 1.0
C4 A:JST1000 2.7 26.4 1.0
CE2 A:PHE164 3.8 12.5 1.0
CD2 A:PHE164 4.0 12.9 1.0
C1 A:JST1000 4.0 26.3 1.0
C5 A:JST1000 4.0 26.3 1.0
OG A:SER151 4.6 16.4 1.0
C6 A:JST1000 4.6 27.0 1.0
CZ A:PHE164 4.7 12.3 1.0

Reference:

J.Schroder, A.Henke, H.Wenzel, H.Brandstetter, H.G.Stammler, A.Stammler, W.D.Pfeiffer, H.Tschesche. Structure-Based Design and Synthesis of Potent Matrix Metalloproteinase Inhibitors Derived From A 6H-1,3,4-Thiadiazine Scaffold. J.Med.Chem. V. 44 3231 2001.
ISSN: ISSN 0022-2623
PubMed: 11563922
DOI: 10.1021/JM010887P
Page generated: Sat Dec 12 08:38:50 2020

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