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Fluorine in PDB 2ow1: Mmp-9 Active Site Mutant with Trifluoromethyl Hydroxamate Inhibitor

Enzymatic activity of Mmp-9 Active Site Mutant with Trifluoromethyl Hydroxamate Inhibitor

All present enzymatic activity of Mmp-9 Active Site Mutant with Trifluoromethyl Hydroxamate Inhibitor:
3.4.24.35;

Protein crystallography data

The structure of Mmp-9 Active Site Mutant with Trifluoromethyl Hydroxamate Inhibitor, PDB code: 2ow1 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) 19.79 / 2.20
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 55.720, 55.720, 260.450, 90.00, 90.00, 90.00
R / Rfree (%) 21.7 / 26.7

Other elements in 2ow1:

The structure of Mmp-9 Active Site Mutant with Trifluoromethyl Hydroxamate Inhibitor also contains other interesting chemical elements:

Chlorine (Cl) 3 atoms
Calcium (Ca) 8 atoms
Zinc (Zn) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Mmp-9 Active Site Mutant with Trifluoromethyl Hydroxamate Inhibitor (pdb code 2ow1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Mmp-9 Active Site Mutant with Trifluoromethyl Hydroxamate Inhibitor, PDB code: 2ow1:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 2ow1

Go back to Fluorine Binding Sites List in 2ow1
Fluorine binding site 1 out of 6 in the Mmp-9 Active Site Mutant with Trifluoromethyl Hydroxamate 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 Trifluoromethyl Hydroxamate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:25.6
occ:1.00
 FBA A:7MR501 0.0 25.6 1.0
CAP A:7MR501 1.3 24.4 1.0
FAF A:7MR501 2.2 24.5 1.0
FAQ A:7MR501 2.2 26.3 1.0
CAO A:7MR501 2.3 23.8 1.0
CAE A:7MR501 2.7 23.1 1.0
NAZ A:7MR501 2.9 22.6 1.0
NAD A:7MR501 3.2 22.5 1.0
OAB A:7MR501 3.4 23.5 1.0
CE1 A:HIS411 3.5 23.6 1.0
CAN A:7MR501 3.7 22.4 1.0
NE2 A:HIS411 4.2 22.1 1.0
OAA A:7MR501 4.2 22.1 1.0
ZN A:ZN444 4.5 17.9 1.0
ND1 A:HIS411 4.6 24.0 1.0
O A:HOH551 5.0 13.1 1.0

Fluorine binding site 2 out of 6 in 2ow1

Go back to Fluorine Binding Sites List in 2ow1
Fluorine binding site 2 out of 6 in the Mmp-9 Active Site Mutant with Trifluoromethyl Hydroxamate 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 Trifluoromethyl Hydroxamate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:24.5
occ:1.00
 FAF A:7MR501 0.0 24.5 1.0
CAP A:7MR501 1.3 24.4 1.0
FAQ A:7MR501 2.2 26.3 1.0
FBA A:7MR501 2.2 25.6 1.0
CAO A:7MR501 2.3 23.8 1.0
CAN A:7MR501 2.8 22.4 1.0
CAE A:7MR501 2.9 23.1 1.0
OAB A:7MR501 2.9 23.5 1.0
CE1 A:HIS411 3.4 23.6 1.0
O A:PRO421 3.6 22.4 1.0
NAZ A:7MR501 3.6 22.6 1.0
CB A:PRO421 3.6 20.7 1.0
NE2 A:HIS411 4.0 22.1 1.0
NAD A:7MR501 4.0 22.5 1.0
CA A:PRO421 4.2 19.9 1.0
ND1 A:HIS411 4.3 24.0 1.0
C A:PRO421 4.3 21.6 1.0
SAM A:7MR501 4.6 21.4 1.0
ZN A:ZN444 4.7 17.9 1.0

Fluorine binding site 3 out of 6 in 2ow1

Go back to Fluorine Binding Sites List in 2ow1
Fluorine binding site 3 out of 6 in the Mmp-9 Active Site Mutant with Trifluoromethyl Hydroxamate 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 Trifluoromethyl Hydroxamate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:26.3
occ:1.00
 FAQ A:7MR501 0.0 26.3 1.0
CAP A:7MR501 1.3 24.4 1.0
FAF A:7MR501 2.2 24.5 1.0
FBA A:7MR501 2.2 25.6 1.0
CAO A:7MR501 2.3 23.8 1.0
NAZ A:7MR501 2.7 22.6 1.0
CAN A:7MR501 2.9 22.4 1.0
CAE A:7MR501 3.7 23.1 1.0
CD2 A:LEU187 4.0 41.4 1.0
OAB A:7MR501 4.3 23.5 1.0
NAD A:7MR501 4.4 22.5 1.0
SAM A:7MR501 4.6 21.4 1.0
OAC A:7MR501 4.8 23.2 1.0

Fluorine binding site 4 out of 6 in 2ow1

Go back to Fluorine Binding Sites List in 2ow1
Fluorine binding site 4 out of 6 in the Mmp-9 Active Site Mutant with Trifluoromethyl Hydroxamate 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 Trifluoromethyl Hydroxamate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F502

b:36.3
occ:1.00
 FBA B:7MR502 0.0 36.3 1.0
CAP B:7MR502 1.3 36.1 1.0
FAF B:7MR502 2.2 36.1 1.0
FAQ B:7MR502 2.2 37.9 1.0
CAO B:7MR502 2.3 33.8 1.0
NAZ B:7MR502 2.8 33.2 1.0
CAE B:7MR502 2.8 33.7 1.0
NAD B:7MR502 3.1 32.6 1.0
OAB B:7MR502 3.6 33.3 1.0
CAN B:7MR502 3.7 32.3 1.0
CE1 B:HIS411 3.8 28.8 1.0
OAA B:7MR502 4.2 30.3 1.0
NE2 B:HIS411 4.5 29.6 1.0
ND1 B:HIS411 4.8 29.7 1.0
ZN B:ZN444 4.8 22.6 1.0

Fluorine binding site 5 out of 6 in 2ow1

Go back to Fluorine Binding Sites List in 2ow1
Fluorine binding site 5 out of 6 in the Mmp-9 Active Site Mutant with Trifluoromethyl Hydroxamate Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Mmp-9 Active Site Mutant with Trifluoromethyl Hydroxamate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F502

b:36.1
occ:1.00
 FAF B:7MR502 0.0 36.1 1.0
CAP B:7MR502 1.3 36.1 1.0
FBA B:7MR502 2.2 36.3 1.0
FAQ B:7MR502 2.2 37.9 1.0
CAO B:7MR502 2.3 33.8 1.0
CAE B:7MR502 2.8 33.7 1.0
CAN B:7MR502 2.9 32.3 1.0
OAB B:7MR502 2.9 33.3 1.0
CE1 B:HIS411 3.2 28.8 1.0
NAZ B:7MR502 3.6 33.2 1.0
CB B:PRO421 3.8 26.9 1.0
NE2 B:HIS411 3.8 29.6 1.0
O B:PRO421 3.9 30.0 1.0
NAD B:7MR502 3.9 32.6 1.0
ND1 B:HIS411 4.1 29.7 1.0
CA B:PRO421 4.4 27.7 1.0
C B:PRO421 4.6 28.6 1.0
ZN B:ZN444 4.6 22.6 1.0
SAM B:7MR502 4.6 30.0 1.0
OAA B:7MR502 4.9 30.3 1.0
CD2 B:HIS411 4.9 27.6 1.0

Fluorine binding site 6 out of 6 in 2ow1

Go back to Fluorine Binding Sites List in 2ow1
Fluorine binding site 6 out of 6 in the Mmp-9 Active Site Mutant with Trifluoromethyl Hydroxamate Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Mmp-9 Active Site Mutant with Trifluoromethyl Hydroxamate Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F502

b:37.9
occ:1.00
 FAQ B:7MR502 0.0 37.9 1.0
CAP B:7MR502 1.3 36.1 1.0
FBA B:7MR502 2.2 36.3 1.0
FAF B:7MR502 2.2 36.1 1.0
CAO B:7MR502 2.3 33.8 1.0
NAZ B:7MR502 2.8 33.2 1.0
CAN B:7MR502 2.8 32.3 1.0
CAE B:7MR502 3.7 33.7 1.0
CD1 B:LEU187 3.9 36.4 1.0
CG B:LEU187 4.2 34.5 1.0
OAB B:7MR502 4.3 33.3 1.0
NAD B:7MR502 4.4 32.6 1.0
SAM B:7MR502 4.5 30.0 1.0
OAC B:7MR502 4.8 29.4 1.0
CD2 B:LEU187 4.9 34.1 1.0

Reference:

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
Page generated: Wed Jul 31 15:26:34 2024

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