Fluorine in PDB 2ow2: Mmp-9 Active Site Mutant with Difluoro Butanoic Acid Inhibitor

All present enzymatic activity of Mmp-9 Active Site Mutant with Difluoro Butanoic Acid Inhibitor:
3.4.24.35;

The structure of Mmp-9 Active Site Mutant with Difluoro Butanoic Acid Inhibitor, PDB code: 2ow2 was solved by A.Tochowicz, W.Bode, K.Maskos, P.Goettig, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.73 / 2.90
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	55.420, 55.420, 260.793, 90.00, 90.00, 90.00
R / Rfree (%)	21.5 / 28.5

The structure of Mmp-9 Active Site Mutant with Difluoro Butanoic Acid Inhibitor also contains other interesting chemical elements:

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

The binding sites of Fluorine atom in the Mmp-9 Active Site Mutant with Difluoro Butanoic Acid Inhibitor (pdb code 2ow2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Mmp-9 Active Site Mutant with Difluoro Butanoic Acid Inhibitor, PDB code: 2ow2:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Mmp-9 Active Site Mutant with Difluoro Butanoic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mmp-9 Active Site Mutant with Difluoro Butanoic Acid Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:73.4 occ:1.00 FA A:8MR501 0.0 73.4 1.0 CAB A:8MR501 1.4 70.9 1.0 FB A:8MR501 2.3 73.1 1.0 CAM A:8MR501 2.4 68.2 1.0 OAD A:8MR501 2.8 65.3 1.0 O A:PRO421 2.9 58.6 1.0 SAN A:8MR501 3.1 66.4 1.0 CAL A:8MR501 3.7 67.0 1.0 CAE A:8MR501 4.0 61.9 1.0 CAO A:8MR501 4.1 63.7 1.0 C A:PRO421 4.1 56.6 1.0 OAS A:8MR501 4.4 65.6 1.0 CB A:PRO421 4.8 53.9 1.0 CA A:PRO421 4.8 55.7 1.0 CAK A:8MR501 4.9 64.7 1.0 OAJ A:8MR501 5.0 64.5 1.0

Fluorine binding site 2 out of 4 in the Mmp-9 Active Site Mutant with Difluoro Butanoic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Mmp-9 Active Site Mutant with Difluoro Butanoic Acid Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:73.1 occ:1.00 FB A:8MR501 0.0 73.1 1.0 CAB A:8MR501 1.4 70.9 1.0 FA A:8MR501 2.3 73.4 1.0 CAM A:8MR501 2.4 68.2 1.0 CAL A:8MR501 2.8 67.0 1.0 SAN A:8MR501 4.0 66.4 1.0 CAK A:8MR501 4.2 64.7 1.0 O A:PRO421 4.2 58.6 1.0 OAD A:8MR501 4.3 65.3 1.0 CE1 A:HIS411 4.4 37.8 1.0 OAJ A:8MR501 4.5 64.5 1.0 CB A:PRO421 4.7 53.9 1.0 OAS A:8MR501 4.8 65.6 1.0

Fluorine binding site 3 out of 4 in the Mmp-9 Active Site Mutant with Difluoro Butanoic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Mmp-9 Active Site Mutant with Difluoro Butanoic Acid Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:95.7 occ:1.00 FA B:8MR502 0.0 95.7 1.0 CAB B:8MR502 1.4 93.7 1.0 FB B:8MR502 2.3 94.0 1.0 CAM B:8MR502 2.4 92.8 1.0 CG B:LEU187 2.9 41.8 1.0 OAS B:8MR502 2.9 92.3 1.0 CAL B:8MR502 2.9 90.3 1.0 SAN B:8MR502 3.1 93.3 1.0 O B:ALA189 3.2 38.3 1.0 CD1 B:LEU187 3.4 40.1 1.0 CD2 B:LEU187 3.5 42.0 1.0 OAD B:8MR502 3.6 93.5 1.0 CAK B:8MR502 3.7 87.9 1.0 CB B:LEU187 3.9 40.9 1.0 N B:LEU188 4.1 38.5 1.0 CA B:LEU187 4.1 40.2 1.0 OAR B:8MR502 4.2 87.9 1.0 OAJ B:8MR502 4.2 86.9 1.0 C B:ALA189 4.2 38.3 1.0 N B:ALA189 4.3 40.4 1.0 C B:LEU187 4.6 38.8 1.0 CAO B:8MR502 4.7 90.8 1.0 CA B:ALA189 4.9 39.6 1.0

Fluorine binding site 4 out of 4 in the Mmp-9 Active Site Mutant with Difluoro Butanoic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Mmp-9 Active Site Mutant with Difluoro Butanoic Acid Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F502 b:94.0 occ:1.00 FB B:8MR502 0.0 94.0 1.0 CAB B:8MR502 1.4 93.7 1.0 FA B:8MR502 2.3 95.7 1.0 CAM B:8MR502 2.4 92.8 1.0 OAD B:8MR502 2.8 93.5 1.0 SAN B:8MR502 3.1 93.3 1.0 CD1 B:LEU187 3.7 40.1 1.0 CAL B:8MR502 3.7 90.3 1.0 OAS B:8MR502 3.8 92.3 1.0 CG B:LEU187 4.0 41.8 1.0 OAR B:8MR502 4.2 87.9 1.0 CAK B:8MR502 4.3 87.9 1.0 CAO B:8MR502 4.6 90.8 1.0 CA B:LEU187 4.9 40.2 1.0 CD2 B:LEU187 5.0 42.0 1.0

A.Tochowicz, K.Maskos, R.Huber, R.Oltenfreiter, V.Dive, A.Yiotakis, M.Zanda, W.Bode, P.Goettig. Crystal Structures of Mmp-9 Complexes with Five Inhibitors: Contribution of the Flexible ARG424 Side-Chain to Selectivity. J.Mol.Biol. V. 371 989 2007.
ISSN: ISSN 0022-2836
PubMed: 17599356
DOI: 10.1016/J.JMB.2007.05.068