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Iodine in PDB 4jij: Crystal Structure of An Inactive Mutant of Mmp-9 Catalytic Domain in Complex with A Fluorogenic Synthetic Peptidic Substrate

Enzymatic activity of Crystal Structure of An Inactive Mutant of Mmp-9 Catalytic Domain in Complex with A Fluorogenic Synthetic Peptidic Substrate

All present enzymatic activity of Crystal Structure of An Inactive Mutant of Mmp-9 Catalytic Domain in Complex with A Fluorogenic Synthetic Peptidic Substrate:
3.4.24.35;

Protein crystallography data

The structure of Crystal Structure of An Inactive Mutant of Mmp-9 Catalytic Domain in Complex with A Fluorogenic Synthetic Peptidic Substrate, PDB code: 4jij was solved by E.A.Stura, L.Vera, E.Cassar-Lajeunesse, I.Tranchant, M.Amoura, V.Dive, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.57 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 34.200, 57.400, 172.030, 90.00, 90.00, 90.00
R / Rfree (%) 16 / 19.5

Other elements in 4jij:

The structure of Crystal Structure of An Inactive Mutant of Mmp-9 Catalytic Domain in Complex with A Fluorogenic Synthetic Peptidic Substrate also contains other interesting chemical elements:

Strontium (Sr) 4 atoms
Calcium (Ca) 2 atoms
Zinc (Zn) 4 atoms

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of An Inactive Mutant of Mmp-9 Catalytic Domain in Complex with A Fluorogenic Synthetic Peptidic Substrate (pdb code 4jij). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Crystal Structure of An Inactive Mutant of Mmp-9 Catalytic Domain in Complex with A Fluorogenic Synthetic Peptidic Substrate, PDB code: 4jij:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in 4jij

Go back to Iodine Binding Sites List in 4jij
Iodine binding site 1 out of 2 in the Crystal Structure of An Inactive Mutant of Mmp-9 Catalytic Domain in Complex with A Fluorogenic Synthetic Peptidic Substrate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of An Inactive Mutant of Mmp-9 Catalytic Domain in Complex with A Fluorogenic Synthetic Peptidic Substrate within 5.0Å range:
probe atom residue distance (Å) B Occ
P:I5

b:21.1
occ:1.00
I P:PHI5 0.0 21.1 1.0
CZ P:PHI5 2.1 13.8 1.0
O A:HOH417 2.4 35.7 1.0
CE2 P:PHI5 3.0 13.3 1.0
CE1 P:PHI5 3.1 15.6 1.0
O A:HOH453 3.6 23.4 1.0
CA A:TYR248 4.1 14.5 1.0
N A:ARG249 4.1 17.8 1.0
O A:LEU243 4.2 11.2 1.0
O A:HOH526 4.2 28.2 1.0
O A:MET247 4.2 14.2 1.0
O A:ARG249 4.3 24.1 1.0
CD1 A:TYR248 4.3 13.4 1.0
CD2 P:PHI5 4.4 11.8 1.0
CD1 A:LEU243 4.4 11.3 1.0
CD1 P:PHI5 4.4 12.7 1.0
O A:LEU222 4.4 8.7 1.0
CB A:HIS226 4.5 6.4 1.0
ND1 A:HIS226 4.6 10.5 1.0
C A:TYR248 4.7 18.8 1.0
CB A:LEU222 4.7 9.9 1.0
CG A:HIS226 4.8 9.5 1.0
C A:LEU222 4.8 10.2 1.0
O A:HOH577 4.8 34.2 1.0
N A:TYR248 4.8 13.2 1.0
CG A:TYR248 4.9 14.5 1.0
CB A:TYR248 4.9 14.7 1.0
C A:MET247 4.9 17.9 1.0
CG P:PHI5 4.9 12.1 1.0
CE1 A:TYR248 4.9 16.5 1.0

Iodine binding site 2 out of 2 in 4jij

Go back to Iodine Binding Sites List in 4jij
Iodine binding site 2 out of 2 in the Crystal Structure of An Inactive Mutant of Mmp-9 Catalytic Domain in Complex with A Fluorogenic Synthetic Peptidic Substrate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of An Inactive Mutant of Mmp-9 Catalytic Domain in Complex with A Fluorogenic Synthetic Peptidic Substrate within 5.0Å range:
probe atom residue distance (Å) B Occ
Q:I5

b:23.4
occ:1.00
I Q:PHI5 0.0 23.4 1.0
CZ Q:PHI5 2.1 15.8 1.0
O B:HOH434 2.7 33.6 1.0
CE2 Q:PHI5 3.0 13.5 1.0
CE1 Q:PHI5 3.1 14.5 1.0
O B:HOH436 3.5 21.5 1.0
CA B:TYR248 4.0 17.4 1.0
N B:ARG249 4.2 19.4 1.0
CD1 B:TYR248 4.2 15.0 1.0
O B:LEU243 4.2 11.7 1.0
O B:HOH515 4.2 30.3 1.0
O B:MET247 4.3 18.2 1.0
CD2 Q:PHI5 4.3 15.2 1.0
CD1 Q:PHI5 4.4 13.4 1.0
CD1 B:LEU243 4.4 11.0 1.0
O B:ARG249 4.4 24.5 1.0
O B:HOH514 4.4 32.1 1.0
O B:LEU222 4.4 9.9 1.0
CB B:HIS226 4.5 9.0 1.0
ND1 B:HIS226 4.5 10.2 1.0
C B:TYR248 4.7 20.3 1.0
CB B:TYR248 4.7 19.2 1.0
CG B:TYR248 4.7 18.3 1.0
CG B:HIS226 4.8 9.5 1.0
CB B:LEU222 4.8 12.0 1.0
N B:TYR248 4.8 16.5 1.0
CE1 B:TYR248 4.9 15.8 1.0
C B:MET247 4.9 18.4 1.0
CG Q:PHI5 4.9 14.1 1.0
C B:LEU222 4.9 10.9 1.0

Reference:

I.Tranchant, L.Vera, B.Czarny, M.Amoura, E.Cassar, F.Beau, E.A.Stura, V.Dive. Halogen Bonding Controls Selectivity of Fret Substrate Probes For Mmp-9. Chem.Biol. V. 21 408 2014.
ISSN: ISSN 1074-5521
PubMed: 24583051
DOI: 10.1016/J.CHEMBIOL.2014.01.008
Page generated: Sun Aug 11 18:22:23 2024

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