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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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: Fri Aug 2 02:16:31 2024

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