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Bromine in PDB 5l7f: Crystal Structure of MMP12 Mutant K421A in Complex with RXP470.1 Conjugated with Fluorophore CY5,5 in Space Group P21.

Enzymatic activity of Crystal Structure of MMP12 Mutant K421A in Complex with RXP470.1 Conjugated with Fluorophore CY5,5 in Space Group P21.

All present enzymatic activity of Crystal Structure of MMP12 Mutant K421A in Complex with RXP470.1 Conjugated with Fluorophore CY5,5 in Space Group P21.:
3.4.24.65;

Protein crystallography data

The structure of Crystal Structure of MMP12 Mutant K421A in Complex with RXP470.1 Conjugated with Fluorophore CY5,5 in Space Group P21., PDB code: 5l7f was solved by L.Tepshi, T.Bordenave, C.Rouanet-Mehouas, L.Devel, V.Dive, E.A.Stura, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.34 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 48.920, 70.370, 52.220, 90.00, 104.61, 90.00
R / Rfree (%) 17.6 / 19.5

Other elements in 5l7f:

The structure of Crystal Structure of MMP12 Mutant K421A in Complex with RXP470.1 Conjugated with Fluorophore CY5,5 in Space Group P21. also contains other interesting chemical elements:

Zinc (Zn) 4 atoms
Calcium (Ca) 6 atoms
Chlorine (Cl) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of MMP12 Mutant K421A in Complex with RXP470.1 Conjugated with Fluorophore CY5,5 in Space Group P21. (pdb code 5l7f). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the Crystal Structure of MMP12 Mutant K421A in Complex with RXP470.1 Conjugated with Fluorophore CY5,5 in Space Group P21., PDB code: 5l7f:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in 5l7f

Go back to Bromine Binding Sites List in 5l7f
Bromine binding site 1 out of 3 in the Crystal Structure of MMP12 Mutant K421A in Complex with RXP470.1 Conjugated with Fluorophore CY5,5 in Space Group P21.


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 MMP12 Mutant K421A in Complex with RXP470.1 Conjugated with Fluorophore CY5,5 in Space Group P21. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br306

b:82.0
occ:1.00
 CE1 A:HIS172 3.9 21.9 1.0
NE2 A:HIS172 3.9 23.5 1.0
CE2 A:PHE185 3.9 17.6 1.0
ND1 A:HIS172 4.0 26.8 1.0
CD2 A:HIS172 4.0 21.1 1.0
CG A:HIS172 4.1 21.6 1.0
CD2 A:PHE185 4.2 18.4 1.0
CZ A:PHE185 4.2 15.3 1.0
O A:ALA184 4.4 17.4 1.0
O A:HOH550 4.4 42.9 1.0
BR1 A:R47309 4.5 19.6 0.4
CB A:HIS183 4.7 10.5 1.0
CG A:HIS183 4.7 12.1 1.0
C22 A:R47309 4.8 14.7 1.0
CE1 A:PHE185 4.8 14.2 1.0
CG A:PHE185 4.8 14.7 1.0
CB A:HIS172 4.9 19.4 1.0
C A:ALA184 4.9 14.8 1.0
O A:HOH498 4.9 13.7 1.0
ND1 A:HIS183 4.9 13.6 1.0
O A:HOH556 4.9 30.8 1.0

Bromine binding site 2 out of 3 in 5l7f

Go back to Bromine Binding Sites List in 5l7f
Bromine binding site 2 out of 3 in the Crystal Structure of MMP12 Mutant K421A in Complex with RXP470.1 Conjugated with Fluorophore CY5,5 in Space Group P21.


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 MMP12 Mutant K421A in Complex with RXP470.1 Conjugated with Fluorophore CY5,5 in Space Group P21. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br309

b:19.6
occ:0.39
 BR1 A:R47309 0.0 19.6 0.4
C22 A:R47309 1.9 14.7 1.0
C21 A:R47309 2.8 14.3 1.0
C23 A:R47309 2.9 14.4 1.0
O A:HOH491 3.8 14.4 1.0
C20 A:R47309 4.1 16.1 1.0
C24 A:R47309 4.2 14.7 1.0
ND1 A:HIS172 4.5 26.8 1.0
BR A:BR306 4.5 82.0 1.0
CE1 A:HIS172 4.7 21.9 1.0
C19 A:R47309 4.7 13.3 1.0

Bromine binding site 3 out of 3 in 5l7f

Go back to Bromine Binding Sites List in 5l7f
Bromine binding site 3 out of 3 in the Crystal Structure of MMP12 Mutant K421A in Complex with RXP470.1 Conjugated with Fluorophore CY5,5 in Space Group P21.


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 MMP12 Mutant K421A in Complex with RXP470.1 Conjugated with Fluorophore CY5,5 in Space Group P21. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br307

b:20.5
occ:0.45
 BR1 B:R47307 0.0 20.5 0.5
C22 B:R47307 1.9 17.8 1.0
C21 B:R47307 2.9 18.2 1.0
C23 B:R47307 2.9 17.9 1.0
C1 B:DMS310 3.5 51.8 1.0
O B:HOH477 3.8 16.3 1.0
C20 B:R47307 4.2 15.2 1.0
C24 B:R47307 4.2 17.4 1.0
ND1 B:HIS172 4.5 20.0 1.0
S B:DMS310 4.5 51.9 1.0
CE1 B:HIS172 4.6 22.6 1.0
C19 B:R47307 4.7 13.8 1.0

Reference:

T.Bordenave, M.Helle, F.Beau, D.Georgiadis, L.Tepshi, M.Bernes, Y.Ye, L.Levenez, E.Poquet, H.Nozach, M.Razavian, J.Toczek, E.A.Stura, V.Dive, M.M.Sadeghi, L.Devel. Synthesis and in Vitro and in Vivo Evaluation of Mmp-12 Selective Optical Probes. Bioconjug.Chem. V. 27 2407 2016.
ISSN: ISSN 1043-1802
PubMed: 27564088
DOI: 10.1021/ACS.BIOCONJCHEM.6B00377
Page generated: Thu Jul 11 00:10:07 2024

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