Fluorine in PDB 6tzi: Adc-7 in Complex with Boronic Acid Transition State Inhibitor PFC_001

Enzymatic activity of Adc-7 in Complex with Boronic Acid Transition State Inhibitor PFC_001

All present enzymatic activity of Adc-7 in Complex with Boronic Acid Transition State Inhibitor PFC_001:
3.5.2.6;

Protein crystallography data

The structure of Adc-7 in Complex with Boronic Acid Transition State Inhibitor PFC_001, PDB code: 6tzi was solved by E.R.Fish, R.A.Powers, B.J.Wallar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 81.95 / 1.74
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 88.928, 81.103, 105.938, 90.00, 113.06, 90.00
R / Rfree (%) 21.6 / 27.3

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 15;

Binding sites:

The binding sites of Fluorine atom in the Adc-7 in Complex with Boronic Acid Transition State Inhibitor PFC_001 (pdb code 6tzi). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 15 binding sites of Fluorine where determined in the Adc-7 in Complex with Boronic Acid Transition State Inhibitor PFC_001, PDB code: 6tzi:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 15 in 6tzi

Go back to Fluorine Binding Sites List in 6tzi
Fluorine binding site 1 out of 15 in the Adc-7 in Complex with Boronic Acid Transition State Inhibitor PFC_001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Adc-7 in Complex with Boronic Acid Transition State Inhibitor PFC_001 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:61.7
occ:0.50
 F18 A:P1K401 0.0 61.7 0.5
S11 A:P1K401 0.8 68.4 0.5
O15 A:P1K401 1.3 63.8 0.5
C13 A:P1K401 1.3 62.7 0.5
N10 A:P1K401 1.5 61.1 0.5
O14 A:P1K401 1.6 57.9 0.5
F17 A:P1K401 2.1 61.9 0.5
F16 A:P1K401 2.1 57.9 0.5
C9 A:P1K401 2.2 54.3 0.5
C12 A:P1K401 2.4 58.7 0.5
C12 A:P1K401 2.5 69.8 0.5
C7 A:P1K401 3.5 53.2 0.5
C13 A:P1K401 3.5 75.9 0.5
F16 A:P1K401 3.6 76.8 0.5
S11 A:P1K401 4.0 55.0 0.5
O A:HOH577 4.0 49.3 1.0
N6 A:P1K401 4.0 54.4 0.5
F18 A:P1K401 4.1 72.5 0.5
N A:SER317 4.4 35.5 1.0
CA A:THR316 4.4 35.3 1.0
O A:HOH598 4.5 45.4 1.0
N10 A:P1K401 4.5 52.0 0.5
F17 A:P1K401 4.7 80.7 0.5
C8 A:P1K401 4.7 51.5 0.5
CE1 A:TYR222 4.7 45.6 1.0
CB A:THR316 4.7 34.1 1.0
C A:THR316 4.8 33.5 1.0
CG2 A:VAL212 4.8 41.3 1.0
O15 A:P1K401 4.8 53.1 0.5
CD1 A:TYR222 4.9 42.0 1.0
O14 A:P1K401 4.9 55.4 0.5
O A:SER315 5.0 29.7 1.0
N6 A:P1K401 5.0 39.8 0.5

Fluorine binding site 2 out of 15 in 6tzi

Go back to Fluorine Binding Sites List in 6tzi
Fluorine binding site 2 out of 15 in the Adc-7 in Complex with Boronic Acid Transition State Inhibitor PFC_001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Adc-7 in Complex with Boronic Acid Transition State Inhibitor PFC_001 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:72.5
occ:0.50
 F18 A:P1K401 0.0 72.5 0.5
O15 A:P1K401 0.9 53.1 0.5
S11 A:P1K401 1.2 55.0 0.5
C13 A:P1K401 1.3 75.9 0.5
C12 A:P1K401 1.9 58.7 0.5
F17 A:P1K401 2.1 80.7 0.5
F16 A:P1K401 2.2 76.8 0.5
O14 A:P1K401 2.2 55.4 0.5
C12 A:P1K401 2.4 69.8 0.5
N10 A:P1K401 2.6 52.0 0.5
C9 A:P1K401 3.0 45.2 0.5
C13 A:P1K401 3.1 62.7 0.5
C A:THR316 3.1 33.5 1.0
O A:THR316 3.3 33.2 1.0
F17 A:P1K401 3.3 61.9 0.5
CA A:THR316 3.4 35.3 1.0
N10 A:P1K401 3.4 61.1 0.5
S11 A:P1K401 3.4 68.4 0.5
N A:SER317 3.6 35.5 1.0
C A:SER315 3.6 33.4 1.0
N6 A:P1K401 3.7 54.4 0.5
C7 A:P1K401 3.7 40.5 0.5
O A:SER315 3.7 29.7 1.0
N A:THR316 3.7 34.9 1.0
O A:HOH648 3.8 51.5 1.0
CB A:SER315 3.8 31.9 1.0
F16 A:P1K401 4.0 57.9 0.5
NE A:ARG340 4.0 49.9 1.0
CA A:SER317 4.1 34.3 1.0
F18 A:P1K401 4.1 61.7 0.5
CD A:ARG340 4.1 44.6 1.0
C8 A:P1K401 4.1 38.5 0.5
C7 A:P1K401 4.2 53.2 0.5
O14 A:P1K401 4.3 57.9 0.5
C9 A:P1K401 4.4 54.3 0.5
CA A:SER315 4.4 34.1 1.0
N5 A:P1K401 4.4 55.6 0.5
N6 A:P1K401 4.5 39.8 0.5
O15 A:P1K401 4.5 63.8 0.5
CB A:THR316 4.8 34.1 1.0
CZ A:ARG340 4.9 56.0 1.0
CB A:SER317 5.0 35.5 1.0
OG A:SER315 5.0 35.4 1.0

Fluorine binding site 3 out of 15 in 6tzi

Go back to Fluorine Binding Sites List in 6tzi
Fluorine binding site 3 out of 15 in the Adc-7 in Complex with Boronic Acid Transition State Inhibitor PFC_001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Adc-7 in Complex with Boronic Acid Transition State Inhibitor PFC_001 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:57.9
occ:0.50
 F16 A:P1K401 0.0 57.9 0.5
C13 A:P1K401 1.3 62.7 0.5
O15 A:P1K401 1.4 63.8 0.5
S11 A:P1K401 2.0 68.4 0.5
F18 A:P1K401 2.1 61.7 0.5
F17 A:P1K401 2.2 61.9 0.5
C12 A:P1K401 2.4 58.7 0.5
F16 A:P1K401 2.4 76.8 0.5
C12 A:P1K401 2.4 69.8 0.5
C9 A:P1K401 2.5 54.3 0.5
N10 A:P1K401 2.6 61.1 0.5
C13 A:P1K401 2.9 75.9 0.5
N6 A:P1K401 3.1 54.4 0.5
N10 A:P1K401 3.1 52.0 0.5
C7 A:P1K401 3.1 53.2 0.5
S11 A:P1K401 3.3 55.0 0.5
O14 A:P1K401 3.4 57.9 0.5
N6 A:P1K401 3.6 39.8 0.5
F17 A:P1K401 3.8 80.7 0.5
NE2 A:GLN120 3.8 40.7 1.0
F18 A:P1K401 4.0 72.5 0.5
C7 A:P1K401 4.1 40.5 0.5
O14 A:P1K401 4.2 55.4 0.5
C9 A:P1K401 4.3 45.2 0.5
N5 A:P1K401 4.3 39.6 0.5
N5 A:P1K401 4.4 55.6 0.5
O15 A:P1K401 4.5 53.1 0.5
C8 A:P1K401 4.5 51.5 0.5
CD A:GLN120 4.8 35.6 1.0
C8 A:P1K401 5.0 38.5 0.5

Fluorine binding site 4 out of 15 in 6tzi

Go back to Fluorine Binding Sites List in 6tzi
Fluorine binding site 4 out of 15 in the Adc-7 in Complex with Boronic Acid Transition State Inhibitor PFC_001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Adc-7 in Complex with Boronic Acid Transition State Inhibitor PFC_001 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:76.8
occ:0.50
 F16 A:P1K401 0.0 76.8 0.5
N10 A:P1K401 1.1 52.0 0.5
C13 A:P1K401 1.3 75.9 0.5
S11 A:P1K401 1.4 55.0 0.5
C12 A:P1K401 1.9 58.7 0.5
C9 A:P1K401 2.0 45.2 0.5
N6 A:P1K401 2.1 54.4 0.5
F18 A:P1K401 2.2 72.5 0.5
F17 A:P1K401 2.2 80.7 0.5
C13 A:P1K401 2.2 62.7 0.5
O15 A:P1K401 2.3 53.1 0.5
C7 A:P1K401 2.3 40.5 0.5
F17 A:P1K401 2.4 61.9 0.5
C12 A:P1K401 2.4 69.8 0.5
F16 A:P1K401 2.4 57.9 0.5
O14 A:P1K401 2.7 55.4 0.5
N6 A:P1K401 2.7 39.8 0.5
C7 A:P1K401 3.0 53.2 0.5
N10 A:P1K401 3.1 61.1 0.5
S11 A:P1K401 3.1 68.4 0.5
N5 A:P1K401 3.1 55.6 0.5
C8 A:P1K401 3.3 38.5 0.5
C9 A:P1K401 3.3 54.3 0.5
O15 A:P1K401 3.5 63.8 0.5
F18 A:P1K401 3.6 61.7 0.5
N5 A:P1K401 3.8 39.6 0.5
N4 A:P1K401 4.0 37.6 0.5
C8 A:P1K401 4.1 51.5 0.5
N4 A:P1K401 4.2 49.8 0.5
O14 A:P1K401 4.4 57.9 0.5
O A:HOH648 4.5 51.5 1.0
O A:SER315 4.6 29.7 1.0
NE2 A:GLN120 4.6 40.7 1.0
CA A:THR316 5.0 35.3 1.0

Fluorine binding site 5 out of 15 in 6tzi

Go back to Fluorine Binding Sites List in 6tzi
Fluorine binding site 5 out of 15 in the Adc-7 in Complex with Boronic Acid Transition State Inhibitor PFC_001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Adc-7 in Complex with Boronic Acid Transition State Inhibitor PFC_001 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:61.9
occ:0.50
 F17 A:P1K401 0.0 61.9 0.5
C9 A:P1K401 1.1 54.3 0.5
N10 A:P1K401 1.1 61.1 0.5
C13 A:P1K401 1.3 62.7 0.5
C7 A:P1K401 1.5 53.2 0.5
N6 A:P1K401 2.0 54.4 0.5
F18 A:P1K401 2.1 61.7 0.5
S11 A:P1K401 2.2 68.4 0.5
F16 A:P1K401 2.2 57.9 0.5
F16 A:P1K401 2.4 76.8 0.5
C12 A:P1K401 2.4 58.7 0.5
O15 A:P1K401 2.7 63.8 0.5
C8 A:P1K401 2.8 51.5 0.5
C12 A:P1K401 3.0 69.8 0.5
C13 A:P1K401 3.0 75.9 0.5
N6 A:P1K401 3.2 39.8 0.5
F18 A:P1K401 3.3 72.5 0.5
S11 A:P1K401 3.3 55.0 0.5
C7 A:P1K401 3.3 40.5 0.5
N5 A:P1K401 3.3 55.6 0.5
O14 A:P1K401 3.4 57.9 0.5
N5 A:P1K401 3.4 39.6 0.5
N10 A:P1K401 3.4 52.0 0.5
N4 A:P1K401 3.6 49.8 0.5
C8 A:P1K401 3.6 38.5 0.5
N4 A:P1K401 3.6 37.6 0.5
O A:SER315 3.7 29.7 1.0
O15 A:P1K401 3.8 53.1 0.5
C9 A:P1K401 4.0 45.2 0.5
F17 A:P1K401 4.2 80.7 0.5
CA A:THR316 4.4 35.3 1.0
NE2 A:GLN120 4.5 40.7 1.0
C1 A:P1K401 4.5 36.1 0.5
C A:SER315 4.6 33.4 1.0
O14 A:P1K401 4.6 55.4 0.5
CG A:TYR222 4.8 42.5 1.0
CD2 A:TYR222 4.9 44.4 1.0
N A:THR316 5.0 34.9 1.0
CD1 A:TYR222 5.0 42.0 1.0

Fluorine binding site 6 out of 15 in 6tzi

Go back to Fluorine Binding Sites List in 6tzi
Fluorine binding site 6 out of 15 in the Adc-7 in Complex with Boronic Acid Transition State Inhibitor PFC_001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Adc-7 in Complex with Boronic Acid Transition State Inhibitor PFC_001 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:80.7
occ:0.50
 F17 A:P1K401 0.0 80.7 0.5
O14 A:P1K401 0.6 55.4 0.5
S11 A:P1K401 1.1 55.0 0.5
C13 A:P1K401 1.3 75.9 0.5
N10 A:P1K401 1.9 52.0 0.5
F18 A:P1K401 2.1 72.5 0.5
O15 A:P1K401 2.1 53.1 0.5
F16 A:P1K401 2.2 76.8 0.5
C12 A:P1K401 2.4 69.8 0.5
C12 A:P1K401 2.4 58.7 0.5
C9 A:P1K401 2.9 45.2 0.5
O A:HOH648 3.4 51.5 1.0
C13 A:P1K401 3.6 62.7 0.5
F16 A:P1K401 3.8 57.9 0.5
S11 A:P1K401 3.9 68.4 0.5
C7 A:P1K401 4.0 40.5 0.5
NE A:ARG340 4.1 49.9 1.0
N6 A:P1K401 4.2 54.4 0.5
F17 A:P1K401 4.2 61.9 0.5
NH1 A:ARG340 4.5 51.8 1.0
CZ A:ARG340 4.5 56.0 1.0
CA A:SER317 4.5 34.3 1.0
N10 A:P1K401 4.5 61.1 0.5
O15 A:P1K401 4.5 63.8 0.5
N A:SER317 4.6 35.5 1.0
N6 A:P1K401 4.6 39.8 0.5
C A:THR316 4.7 33.5 1.0
F18 A:P1K401 4.7 61.7 0.5
O A:THR316 4.7 33.2 1.0
CD A:ARG340 4.8 44.6 1.0
O14 A:P1K401 4.9 57.9 0.5
CB A:SER317 5.0 35.5 1.0

Fluorine binding site 7 out of 15 in 6tzi

Go back to Fluorine Binding Sites List in 6tzi
Fluorine binding site 7 out of 15 in the Adc-7 in Complex with Boronic Acid Transition State Inhibitor PFC_001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Adc-7 in Complex with Boronic Acid Transition State Inhibitor PFC_001 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:45.6
occ:1.00
 F18 B:P1K401 0.0 45.6 1.0
C13 B:P1K401 1.4 57.8 1.0
F16 B:P1K401 2.2 52.3 1.0
F17 B:P1K401 2.2 64.1 1.0
C12 B:P1K401 2.4 52.8 1.0
N B:SER317 3.2 27.6 1.0
O B:HOH662 3.3 37.0 1.0
CA B:THR316 3.7 27.7 1.0
C B:THR316 3.8 26.8 1.0
CB B:THR316 3.9 26.2 1.0
S11 B:P1K401 3.9 56.4 1.0
CB B:SER317 4.1 34.3 1.0
CA B:SER317 4.1 29.0 1.0
O15 B:P1K401 4.2 51.6 1.0
CG2 B:VAL212 4.2 29.1 1.0
OG B:SER317 4.3 35.6 1.0
CG2 B:THR316 4.5 29.8 1.0
N10 B:P1K401 4.7 49.4 1.0
O B:THR316 4.9 27.2 1.0
O14 B:P1K401 5.0 61.2 1.0

Fluorine binding site 8 out of 15 in 6tzi

Go back to Fluorine Binding Sites List in 6tzi
Fluorine binding site 8 out of 15 in the Adc-7 in Complex with Boronic Acid Transition State Inhibitor PFC_001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Adc-7 in Complex with Boronic Acid Transition State Inhibitor PFC_001 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:52.3
occ:1.00
 F16 B:P1K401 0.0 52.3 1.0
C13 B:P1K401 1.3 57.8 1.0
F17 B:P1K401 2.1 64.1 1.0
F18 B:P1K401 2.2 45.6 1.0
C12 B:P1K401 2.4 52.8 1.0
S11 B:P1K401 3.6 56.4 1.0
N10 B:P1K401 3.7 49.4 1.0
O B:HOH662 4.2 37.0 1.0
O15 B:P1K401 4.4 51.6 1.0
N6 B:P1K401 4.4 44.1 1.0
NE2 B:GLN120 4.4 31.4 1.0
C7 B:P1K401 4.8 43.8 1.0
O14 B:P1K401 4.9 61.2 1.0
C9 B:P1K401 4.9 51.1 1.0
N B:SER317 5.0 27.6 1.0

Fluorine binding site 9 out of 15 in 6tzi

Go back to Fluorine Binding Sites List in 6tzi
Fluorine binding site 9 out of 15 in the Adc-7 in Complex with Boronic Acid Transition State Inhibitor PFC_001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Adc-7 in Complex with Boronic Acid Transition State Inhibitor PFC_001 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:64.1
occ:1.00
 F17 B:P1K401 0.0 64.1 1.0
C13 B:P1K401 1.3 57.8 1.0
F16 B:P1K401 2.1 52.3 1.0
F18 B:P1K401 2.2 45.6 1.0
C12 B:P1K401 2.5 52.8 1.0
S11 B:P1K401 3.1 56.4 1.0
O15 B:P1K401 3.1 51.6 1.0
N10 B:P1K401 3.4 49.4 1.0
O B:SER315 3.7 26.2 1.0
CA B:THR316 3.8 27.7 1.0
N6 B:P1K401 3.8 44.1 1.0
C7 B:P1K401 3.8 43.8 1.0
N5 B:P1K401 4.1 41.8 1.0
C8 B:P1K401 4.2 42.9 1.0
C9 B:P1K401 4.2 51.1 1.0
N4 B:P1K401 4.3 38.4 1.0
C B:THR316 4.4 26.8 1.0
N B:SER317 4.4 27.6 1.0
CB B:THR316 4.5 26.2 1.0
C B:SER315 4.5 22.6 1.0
O14 B:P1K401 4.5 61.2 1.0
N B:THR316 4.6 25.4 1.0
CG2 B:THR316 4.6 29.8 1.0
CG B:TYR222 5.0 29.0 1.0
CD1 B:TYR222 5.0 26.1 1.0

Fluorine binding site 10 out of 15 in 6tzi

Go back to Fluorine Binding Sites List in 6tzi
Fluorine binding site 10 out of 15 in the Adc-7 in Complex with Boronic Acid Transition State Inhibitor PFC_001


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Adc-7 in Complex with Boronic Acid Transition State Inhibitor PFC_001 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F401

b:81.1
occ:1.00
 F18 C:P1K401 0.0 81.1 1.0
C13 C:P1K401 1.3 78.8 1.0
F17 C:P1K401 2.1 73.1 1.0
F16 C:P1K401 2.2 59.2 1.0
C12 C:P1K401 2.3 81.5 1.0
N6 C:P1K401 2.9 60.5 1.0
C7 C:P1K401 3.6 62.2 1.0
N5 C:P1K401 3.7 50.9 1.0
S11 C:P1K401 3.8 81.9 1.0
C9 C:P1K401 3.9 72.0 1.0
CD2 C:TYR222 4.3 41.2 1.0
CG C:TYR222 4.3 41.7 1.0
CD1 C:TYR222 4.3 39.4 1.0
O14 C:P1K401 4.3 82.5 1.0
N10 C:P1K401 4.4 74.2 1.0
CE1 C:TYR222 4.4 41.4 1.0
CE2 C:TYR222 4.4 39.7 1.0
CZ C:TYR222 4.4 39.4 1.0
NE2 C:GLN120 4.4 41.7 1.0
O C:SER315 4.5 32.4 1.0
C8 C:P1K401 4.5 60.2 1.0
N4 C:P1K401 4.6 50.0 1.0
CA C:THR316 4.8 33.2 1.0
O15 C:P1K401 4.9 70.4 1.0
CB C:TYR222 5.0 39.7 1.0

Reference:

E.Caselli, F.Fini, M.L.Introvigne, M.Stucchii, M.A.Taracila, E.Fish, K.Smolen, P.N.Rather, R.A.Powers, B.J.Wallar, R.A.Bonomo, F.Prati. 1,2,3-Triazolylmethaneboronate: A Structure Activity Relationship Study of A New Class of Beta-Lactamase Inhibitors Against Acinetobacter Baumannii Cephalosporinase (Adc-7). Acs Infect Dis. 2020.
ISSN: ESSN 2373-8227
PubMed: 32502340
DOI: 10.1021/ACSINFECDIS.0C00254
Page generated: Sun Dec 13 13:16:31 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy