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Bromine in PDB 7ovy: Crystal Structure of A Dimeric Based Inhibitor JG34 in Complex with the Mmp-12 Catalytic Domain

Enzymatic activity of Crystal Structure of A Dimeric Based Inhibitor JG34 in Complex with the Mmp-12 Catalytic Domain

All present enzymatic activity of Crystal Structure of A Dimeric Based Inhibitor JG34 in Complex with the Mmp-12 Catalytic Domain:
3.4.24.65;

Protein crystallography data

The structure of Crystal Structure of A Dimeric Based Inhibitor JG34 in Complex with the Mmp-12 Catalytic Domain, PDB code: 7ovy was solved by L.Ciccone, A.Rossello, L.Vera, E.Nuti, E.A.Stura, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.89 / 1.24
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 51.34, 60.45, 54.05, 90, 115.24, 90
R / Rfree (%) 18.4 / 20.9

Other elements in 7ovy:

The structure of Crystal Structure of A Dimeric Based Inhibitor JG34 in Complex with the Mmp-12 Catalytic Domain also contains other interesting chemical elements:

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

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of A Dimeric Based Inhibitor JG34 in Complex with the Mmp-12 Catalytic Domain (pdb code 7ovy). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of A Dimeric Based Inhibitor JG34 in Complex with the Mmp-12 Catalytic Domain, PDB code: 7ovy:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 7ovy

Go back to Bromine Binding Sites List in 7ovy
Bromine binding site 1 out of 4 in the Crystal Structure of A Dimeric Based Inhibitor JG34 in Complex with the Mmp-12 Catalytic Domain


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of A Dimeric Based Inhibitor JG34 in Complex with the Mmp-12 Catalytic Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br306

b:20.8
occ:0.26
 BR1 A:2IF306 0.0 20.8 0.3
C30 A:2IF306 1.9 23.0 0.4
C31 A:2IF306 2.8 23.0 0.3
C29 A:2IF306 2.8 25.6 0.3
O A:PRO232 3.0 31.7 1.0
CD A:LYS241 3.2 41.9 1.0
O A:ALA234 3.3 14.5 1.0
O A:HOH443 3.6 36.8 1.0
C A:PRO232 3.8 19.8 1.0
CE A:LYS241 3.9 49.5 1.0
CG A:LYS241 4.0 34.4 1.0
CB A:PHE237 4.1 12.9 1.0
C28 A:2IF306 4.1 22.2 0.3
C26 A:2IF306 4.1 21.3 0.3
C A:LYS233 4.2 21.0 1.0
C A:ALA234 4.2 15.4 1.0
O A:HOH562 4.3 40.5 1.0
N A:ALA234 4.3 16.3 1.0
CA A:LYS233 4.3 21.7 1.0
N A:LYS233 4.4 19.8 1.0
CB A:LYS241 4.4 40.5 1.0
O A:LYS233 4.5 23.5 1.0
CD2 A:PHE237 4.5 15.4 1.0
CA A:PRO232 4.6 19.3 1.0
CG A:PHE237 4.7 15.8 1.0
C27 A:2IF306 4.7 23.2 0.3
O A:THR239 4.8 26.3 1.0
NZ A:LYS241 4.8 44.9 1.0
CA A:ALA234 4.9 15.0 1.0

Bromine binding site 2 out of 4 in 7ovy

Go back to Bromine Binding Sites List in 7ovy
Bromine binding site 2 out of 4 in the Crystal Structure of A Dimeric Based Inhibitor JG34 in Complex with the Mmp-12 Catalytic Domain


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of A Dimeric Based Inhibitor JG34 in Complex with the Mmp-12 Catalytic Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br306

b:20.0
occ:0.26
 BR2 A:2IF306 0.0 20.0 0.3
C28 A:2IF306 1.9 22.2 0.3
C29 A:2IF306 2.8 25.6 0.3
C27 A:2IF306 2.9 23.2 0.3
CD2 A:LEU214 3.5 19.6 1.0
CB A:LEU214 3.7 15.5 1.0
O A:HOH408 3.7 38.9 1.0
O A:LYS241 3.8 31.9 1.0
CG2 A:VAL235 3.9 17.8 1.0
CG A:LEU214 3.9 17.9 1.0
CD1 A:LEU214 4.0 22.5 1.0
CD1 A:PHE248 4.0 25.4 1.0
CE1 A:PHE248 4.1 32.6 1.0
C30 A:2IF306 4.1 23.0 0.4
CG2 A:VAL243 4.1 39.1 1.0
C26 A:2IF306 4.2 21.3 0.3
CA A:LEU214 4.5 10.2 1.0
O A:LEU214 4.5 11.2 1.0
O A:HOH585 4.5 34.4 1.0
C31 A:2IF306 4.6 23.0 0.3
CG1 A:VAL243 4.7 35.7 1.0
C A:LEU214 4.8 10.6 1.0
CB A:VAL235 4.9 13.3 1.0
CA A:VAL235 5.0 12.8 1.0

Bromine binding site 3 out of 4 in 7ovy

Go back to Bromine Binding Sites List in 7ovy
Bromine binding site 3 out of 4 in the Crystal Structure of A Dimeric Based Inhibitor JG34 in Complex with the Mmp-12 Catalytic Domain


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of A Dimeric Based Inhibitor JG34 in Complex with the Mmp-12 Catalytic Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br306

b:20.9
occ:0.20
 BR3 A:2IF306 0.0 20.9 0.2
C57 A:2IF306 1.9 23.0 0.4
C58 A:2IF306 2.8 25.6 0.3
C56 A:2IF306 2.9 23.0 0.4
C59 A:2IF306 4.1 22.2 0.3
C55 A:2IF306 4.2 21.3 0.3
C60 A:2IF306 4.7 23.2 0.3

Bromine binding site 4 out of 4 in 7ovy

Go back to Bromine Binding Sites List in 7ovy
Bromine binding site 4 out of 4 in the Crystal Structure of A Dimeric Based Inhibitor JG34 in Complex with the Mmp-12 Catalytic Domain


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of A Dimeric Based Inhibitor JG34 in Complex with the Mmp-12 Catalytic Domain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br306

b:18.2
occ:0.33
 BR4 A:2IF306 0.0 18.2 0.3
C59 A:2IF306 1.9 22.2 0.3
C58 A:2IF306 2.8 25.6 0.3
C60 A:2IF306 2.9 23.2 0.3
C57 A:2IF306 4.1 23.0 0.4
C55 A:2IF306 4.2 21.3 0.3
O A:HOH427 4.4 38.1 1.0
C56 A:2IF306 4.6 23.0 0.4

Reference:

D.Cuffaro, C.Camodeca, T.Tuccinardi, L.Ciccone, J.W.Bartsch, T.Kellermann, L.Cook, E.Nuti, A.Rossello. Discovery of Dimeric Arylsulfonamides As Potent ADAM8 Inhibitors Acs Med.Chem.Lett. 2021.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.1C00411
Page generated: Thu Jul 11 04:18:15 2024

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