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Fluorine in PDB 5waf: Adc-7 in Complex with Boronic Acid Transition State Inhibitor CR192

Enzymatic activity of Adc-7 in Complex with Boronic Acid Transition State Inhibitor CR192

All present enzymatic activity of Adc-7 in Complex with Boronic Acid Transition State Inhibitor CR192:
3.5.2.6;

Protein crystallography data

The structure of Adc-7 in Complex with Boronic Acid Transition State Inhibitor CR192, PDB code: 5waf was solved by 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) 49.09 / 2.03
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 89.023, 81.281, 106.380, 90.00, 112.64, 90.00
R / Rfree (%) 21.5 / 27.7

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Adc-7 in Complex with Boronic Acid Transition State Inhibitor CR192 (pdb code 5waf). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Adc-7 in Complex with Boronic Acid Transition State Inhibitor CR192, PDB code: 5waf:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 5waf

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Fluorine binding site 1 out of 12 in the Adc-7 in Complex with Boronic Acid Transition State Inhibitor CR192


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 CR192 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:43.0
occ:1.00
 F21 A:A0Y401 0.0 43.0 1.0
C20 A:A0Y401 1.3 38.9 1.0
F22 A:A0Y401 2.1 41.1 1.0
F23 A:A0Y401 2.2 42.1 1.0
C10 A:A0Y401 2.3 36.1 1.0
O8 A:A0Y401 2.7 32.0 1.0
C9 A:A0Y401 2.8 36.5 1.0
S6 A:A0Y401 2.9 41.9 1.0
N5 A:A0Y401 3.0 40.3 1.0
O A:SER315 3.3 34.5 1.0
CB A:SER315 3.5 29.5 1.0
C11 A:A0Y401 3.5 34.7 1.0
O9 A:A0Y401 3.6 45.6 1.0
C A:SER315 3.9 33.0 1.0
NH1 A:ARG340 4.0 46.6 1.0
CZ A:ARG340 4.2 44.8 1.0
C14 A:A0Y401 4.2 35.5 1.0
NH2 A:ARG340 4.2 43.5 1.0
C4 A:A0Y401 4.3 37.1 1.0
CA A:SER315 4.3 31.9 1.0
O7 A:A0Y401 4.3 39.5 1.0
O2 A:A0Y401 4.5 33.0 1.0
OG A:SER315 4.5 28.5 1.0
C12 A:A0Y401 4.7 32.4 1.0
B1 A:A0Y401 4.8 36.8 1.0
N A:THR316 4.8 33.5 1.0
NE A:ARG340 4.8 47.1 1.0
O A:THR316 4.9 32.7 1.0
C13 A:A0Y401 4.9 32.7 1.0
CA A:THR316 4.9 32.8 1.0
C A:THR316 4.9 36.2 1.0
N A:SER315 5.0 32.2 1.0

Fluorine binding site 2 out of 12 in 5waf

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Fluorine binding site 2 out of 12 in the Adc-7 in Complex with Boronic Acid Transition State Inhibitor CR192


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 CR192 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:41.1
occ:1.00
 F22 A:A0Y401 0.0 41.1 1.0
C20 A:A0Y401 1.3 38.9 1.0
F21 A:A0Y401 2.1 43.0 1.0
F23 A:A0Y401 2.2 42.1 1.0
C10 A:A0Y401 2.3 36.1 1.0
C11 A:A0Y401 2.6 34.7 1.0
NH1 A:ARG340 3.0 46.6 1.0
C A:THR316 3.2 36.2 1.0
O A:THR316 3.2 32.7 1.0
O A:SER315 3.5 34.5 1.0
N A:SER317 3.5 34.3 1.0
CZ A:ARG340 3.6 44.8 1.0
C9 A:A0Y401 3.6 36.5 1.0
CA A:THR316 3.7 32.8 1.0
C A:SER315 3.7 33.0 1.0
CB A:SER315 3.8 29.5 1.0
CA A:SER317 3.9 34.4 1.0
C12 A:A0Y401 3.9 32.4 1.0
N A:THR316 4.0 33.5 1.0
NE A:ARG340 4.0 47.1 1.0
CD A:ARG340 4.1 42.0 1.0
OG A:SER317 4.2 41.3 1.0
NH2 A:ARG340 4.3 43.5 1.0
CA A:SER315 4.4 31.9 1.0
O8 A:A0Y401 4.5 32.0 1.0
S6 A:A0Y401 4.5 41.9 1.0
C14 A:A0Y401 4.6 35.5 1.0
CB A:SER317 4.7 34.9 1.0
C15 A:A0Y401 4.8 33.4 1.0
C13 A:A0Y401 4.8 32.7 1.0
N5 A:A0Y401 4.8 40.3 1.0
OG A:SER315 4.8 28.5 1.0
N16 A:A0Y401 4.8 32.2 1.0
C A:SER317 5.0 28.4 1.0

Fluorine binding site 3 out of 12 in 5waf

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Fluorine binding site 3 out of 12 in the Adc-7 in Complex with Boronic Acid Transition State Inhibitor CR192


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 CR192 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:42.1
occ:1.00
 F23 A:A0Y401 0.0 42.1 1.0
C20 A:A0Y401 1.3 38.9 1.0
F21 A:A0Y401 2.2 43.0 1.0
F22 A:A0Y401 2.2 41.1 1.0
C10 A:A0Y401 2.3 36.1 1.0
C11 A:A0Y401 3.1 34.7 1.0
O8 A:A0Y401 3.2 32.0 1.0
C9 A:A0Y401 3.2 36.5 1.0
NH1 A:ARG340 3.3 46.6 1.0
S6 A:A0Y401 3.7 41.9 1.0
CZ A:ARG340 4.1 44.8 1.0
NH2 A:ARG340 4.3 43.5 1.0
C12 A:A0Y401 4.4 32.4 1.0
C14 A:A0Y401 4.4 35.5 1.0
N5 A:A0Y401 4.5 40.3 1.0
O7 A:A0Y401 4.8 39.5 1.0
OG A:SER317 4.8 41.3 1.0
C13 A:A0Y401 4.9 32.7 1.0
O A:SER315 5.0 34.5 1.0

Fluorine binding site 4 out of 12 in 5waf

Go back to Fluorine Binding Sites List in 5waf
Fluorine binding site 4 out of 12 in the Adc-7 in Complex with Boronic Acid Transition State Inhibitor CR192


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 CR192 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:29.2
occ:1.00
 F21 B:A0Y401 0.0 29.2 1.0
C20 B:A0Y401 1.3 28.8 1.0
F22 B:A0Y401 2.1 30.2 1.0
F23 B:A0Y401 2.3 26.3 1.0
C10 B:A0Y401 2.3 29.3 1.0
O8 B:A0Y401 2.9 30.8 1.0
N5 B:A0Y401 2.9 30.3 1.0
C9 B:A0Y401 2.9 31.9 1.0
S6 B:A0Y401 3.0 33.9 1.0
O B:SER315 3.2 20.4 1.0
O9 B:A0Y401 3.3 29.2 1.0
CB B:SER315 3.5 18.9 1.0
C11 B:A0Y401 3.5 31.0 1.0
C B:SER315 3.8 18.4 1.0
NH1 B:ARG340 3.9 32.8 1.0
CZ B:ARG340 4.1 34.7 1.0
C4 B:A0Y401 4.2 27.7 1.0
C14 B:A0Y401 4.2 31.3 1.0
CA B:SER315 4.2 18.8 1.0
O2 B:A0Y401 4.3 23.6 1.0
NH2 B:ARG340 4.3 32.4 1.0
O7 B:A0Y401 4.4 24.9 1.0
OG B:SER315 4.5 22.2 1.0
N B:THR316 4.6 21.8 1.0
NE B:ARG340 4.6 36.0 1.0
B1 B:A0Y401 4.6 27.9 1.0
C12 B:A0Y401 4.7 27.7 1.0
N B:SER315 4.7 19.0 1.0
CA B:THR316 4.8 24.0 1.0
P1 B:A0Y401 4.8 29.0 1.0
O B:THR316 4.9 25.5 1.0
C B:THR316 4.9 24.0 1.0
C13 B:A0Y401 4.9 30.7 1.0
O B:HOH660 5.0 40.7 1.0

Fluorine binding site 5 out of 12 in 5waf

Go back to Fluorine Binding Sites List in 5waf
Fluorine binding site 5 out of 12 in the Adc-7 in Complex with Boronic Acid Transition State Inhibitor CR192


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 CR192 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:30.2
occ:1.00
 F22 B:A0Y401 0.0 30.2 1.0
C20 B:A0Y401 1.3 28.8 1.0
F21 B:A0Y401 2.1 29.2 1.0
F23 B:A0Y401 2.1 26.3 1.0
C10 B:A0Y401 2.2 29.3 1.0
C11 B:A0Y401 2.5 31.0 1.0
NH2 B:ARG340 3.3 32.4 1.0
C B:THR316 3.3 24.0 1.0
O B:THR316 3.4 25.5 1.0
CZ B:ARG340 3.5 34.7 1.0
C9 B:A0Y401 3.6 31.9 1.0
O B:SER315 3.6 20.4 1.0
CA B:THR316 3.7 24.0 1.0
N B:SER317 3.7 24.2 1.0
C B:SER315 3.8 18.4 1.0
CB B:SER315 3.9 18.9 1.0
NE B:ARG340 3.9 36.0 1.0
C12 B:A0Y401 3.9 27.7 1.0
NH1 B:ARG340 4.0 32.8 1.0
CA B:SER317 4.0 24.5 1.0
N B:THR316 4.0 21.8 1.0
CD B:ARG340 4.2 29.5 1.0
O8 B:A0Y401 4.3 30.8 1.0
OG B:SER317 4.4 23.8 1.0
S6 B:A0Y401 4.4 33.9 1.0
CA B:SER315 4.5 18.8 1.0
C14 B:A0Y401 4.6 31.3 1.0
N5 B:A0Y401 4.7 30.3 1.0
C13 B:A0Y401 4.8 30.7 1.0
CB B:SER317 4.8 24.8 1.0
N19 B:A0Y401 4.9 27.8 1.0
C15 B:A0Y401 4.9 29.7 1.0
OG B:SER315 5.0 22.2 1.0

Fluorine binding site 6 out of 12 in 5waf

Go back to Fluorine Binding Sites List in 5waf
Fluorine binding site 6 out of 12 in the Adc-7 in Complex with Boronic Acid Transition State Inhibitor CR192


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 CR192 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:26.3
occ:1.00
 F23 B:A0Y401 0.0 26.3 1.0
C20 B:A0Y401 1.3 28.8 1.0
F22 B:A0Y401 2.1 30.2 1.0
F21 B:A0Y401 2.3 29.2 1.0
C10 B:A0Y401 2.3 29.3 1.0
O8 B:A0Y401 2.9 30.8 1.0
C11 B:A0Y401 3.2 31.0 1.0
C9 B:A0Y401 3.2 31.9 1.0
NH2 B:ARG340 3.5 32.4 1.0
S6 B:A0Y401 3.6 33.9 1.0
NH1 B:ARG340 4.0 32.8 1.0
CZ B:ARG340 4.0 34.7 1.0
C14 B:A0Y401 4.4 31.3 1.0
N5 B:A0Y401 4.4 30.3 1.0
C12 B:A0Y401 4.4 27.7 1.0
O7 B:A0Y401 4.7 24.9 1.0
C13 B:A0Y401 4.8 30.7 1.0
NE B:ARG340 4.9 36.0 1.0

Fluorine binding site 7 out of 12 in 5waf

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Fluorine binding site 7 out of 12 in the Adc-7 in Complex with Boronic Acid Transition State Inhibitor CR192


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 CR192 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F401

b:36.9
occ:1.00
 F21 C:A0Y401 0.0 36.9 1.0
C20 C:A0Y401 1.3 42.4 1.0
F22 C:A0Y401 2.1 41.5 1.0
F23 C:A0Y401 2.2 40.5 1.0
C10 C:A0Y401 2.3 39.7 1.0
O7 C:A0Y401 2.9 40.0 1.0
C11 C:A0Y401 3.1 39.9 1.0
NH1 C:ARG340 3.2 41.6 1.0
C9 C:A0Y401 3.3 44.5 1.0
S6 C:A0Y401 3.7 44.2 1.0
CZ C:ARG340 3.8 40.9 1.0
NH2 C:ARG340 3.9 45.5 1.0
C12 C:A0Y401 4.3 40.4 1.0
N5 C:A0Y401 4.4 32.9 1.0
C14 C:A0Y401 4.4 44.0 1.0
NE C:ARG340 4.9 39.3 1.0
C13 C:A0Y401 4.9 43.7 1.0
OG C:SER317 4.9 35.9 1.0
O8 C:A0Y401 4.9 42.4 1.0
O C:SER315 4.9 32.9 1.0

Fluorine binding site 8 out of 12 in 5waf

Go back to Fluorine Binding Sites List in 5waf
Fluorine binding site 8 out of 12 in the Adc-7 in Complex with Boronic Acid Transition State Inhibitor CR192


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 CR192 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F401

b:41.5
occ:1.00
 F22 C:A0Y401 0.0 41.5 1.0
C20 C:A0Y401 1.3 42.4 1.0
F23 C:A0Y401 2.1 40.5 1.0
F21 C:A0Y401 2.1 36.9 1.0
C10 C:A0Y401 2.4 39.7 1.0
C11 C:A0Y401 2.6 39.9 1.0
C C:THR316 3.1 28.7 1.0
NH1 C:ARG340 3.1 41.6 1.0
O C:THR316 3.2 27.8 1.0
N C:SER317 3.4 29.1 1.0
CZ C:ARG340 3.4 40.9 1.0
O C:SER315 3.5 32.9 1.0
CA C:THR316 3.6 33.0 1.0
C C:SER315 3.6 33.3 1.0
CB C:SER315 3.7 34.7 1.0
N C:THR316 3.8 33.1 1.0
C9 C:A0Y401 3.8 44.5 1.0
CA C:SER317 3.9 29.9 1.0
NE C:ARG340 3.9 39.3 1.0
C12 C:A0Y401 4.0 40.4 1.0
NH2 C:ARG340 4.0 45.5 1.0
CD C:ARG340 4.2 37.5 1.0
OG C:SER317 4.3 35.9 1.0
CA C:SER315 4.3 33.5 1.0
O7 C:A0Y401 4.4 40.0 1.0
S6 C:A0Y401 4.6 44.2 1.0
N16 C:A0Y401 4.7 40.2 1.0
C15 C:A0Y401 4.7 40.6 1.0
CB C:SER317 4.8 29.8 1.0
C14 C:A0Y401 4.8 44.0 1.0
N5 C:A0Y401 4.9 32.9 1.0
OG C:SER315 4.9 34.1 1.0
C13 C:A0Y401 4.9 43.7 1.0
C C:SER317 4.9 30.9 1.0
CG C:ARG340 5.0 35.5 1.0

Fluorine binding site 9 out of 12 in 5waf

Go back to Fluorine Binding Sites List in 5waf
Fluorine binding site 9 out of 12 in the Adc-7 in Complex with Boronic Acid Transition State Inhibitor CR192


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 CR192 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F401

b:40.5
occ:1.00
 F23 C:A0Y401 0.0 40.5 1.0
C20 C:A0Y401 1.3 42.4 1.0
F22 C:A0Y401 2.1 41.5 1.0
F21 C:A0Y401 2.2 36.9 1.0
C10 C:A0Y401 2.4 39.7 1.0
O7 C:A0Y401 3.0 40.0 1.0
N5 C:A0Y401 3.0 32.9 1.0
C9 C:A0Y401 3.1 44.5 1.0
S6 C:A0Y401 3.2 44.2 1.0
O C:SER315 3.3 32.9 1.0
CB C:SER315 3.4 34.7 1.0
C11 C:A0Y401 3.5 39.9 1.0
O6 C:A0Y401 3.6 41.2 1.0
C C:SER315 3.8 33.3 1.0
NH2 C:ARG340 3.8 45.5 1.0
CZ C:ARG340 4.0 40.9 1.0
NH1 C:ARG340 4.0 41.6 1.0
CA C:SER315 4.1 33.5 1.0
C4 C:A0Y401 4.2 31.7 1.0
O2 C:A0Y401 4.4 31.1 1.0
C14 C:A0Y401 4.4 44.0 1.0
OG C:SER315 4.6 34.1 1.0
O8 C:A0Y401 4.6 42.4 1.0
O C:HOH561 4.6 47.3 1.0
N C:THR316 4.6 33.1 1.0
B1 C:A0Y401 4.7 33.4 1.0
NE C:ARG340 4.7 39.3 1.0
C12 C:A0Y401 4.7 40.4 1.0
N C:SER315 4.7 31.6 1.0
CA C:THR316 4.8 33.0 1.0
C C:THR316 4.9 28.7 1.0
P1 C:A0Y401 4.9 45.7 1.0
O C:THR316 4.9 27.8 1.0

Fluorine binding site 10 out of 12 in 5waf

Go back to Fluorine Binding Sites List in 5waf
Fluorine binding site 10 out of 12 in the Adc-7 in Complex with Boronic Acid Transition State Inhibitor CR192


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 CR192 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F401

b:30.9
occ:1.00
 F21 D:A0Y401 0.0 30.9 1.0
C20 D:A0Y401 1.3 31.1 1.0
F22 D:A0Y401 2.1 33.3 1.0
F23 D:A0Y401 2.2 27.1 1.0
C10 D:A0Y401 2.3 32.3 1.0
C9 D:A0Y401 2.9 36.1 1.0
O8 D:A0Y401 2.9 34.7 1.0
N5 D:A0Y401 3.0 31.8 1.0
S6 D:A0Y401 3.0 40.0 1.0
O D:SER315 3.1 31.5 1.0
CB D:SER315 3.3 26.6 1.0
C11 D:A0Y401 3.5 32.3 1.0
O6 D:A0Y401 3.5 35.8 1.0
C D:SER315 3.7 27.2 1.0
NH2 D:ARG340 3.9 31.2 1.0
CA D:SER315 4.1 26.8 1.0
O2 D:A0Y401 4.1 32.4 1.0
C4 D:A0Y401 4.2 33.4 1.0
C14 D:A0Y401 4.2 34.9 1.0
CZ D:ARG340 4.2 36.9 1.0
O7 D:A0Y401 4.4 38.5 1.0
OG D:SER315 4.5 26.9 1.0
B1 D:A0Y401 4.5 31.2 1.0
NH1 D:ARG340 4.5 35.3 1.0
N D:THR316 4.6 27.7 1.0
N D:SER315 4.6 27.1 1.0
C12 D:A0Y401 4.6 33.4 1.0
CA D:THR316 4.8 27.1 1.0
NE D:ARG340 4.8 37.7 1.0
P1 D:A0Y401 4.9 35.4 1.0
O D:THR316 4.9 27.1 1.0
C D:THR316 4.9 27.0 1.0
C13 D:A0Y401 4.9 34.2 1.0

Reference:

A.A.Bouza, H.C.Swanson, K.A.Smolen, A.L.Vandine, M.A.Taracila, C.Romagnoli, E.Caselli, F.Prati, R.A.Bonomo, R.A.Powers, B.J.Wallar. Structure-Based Analysis of Boronic Acids As Inhibitors of Acinetobacter-Derived Cephalosporinase-7, A Unique Class C Beta-Lactamase. Acs Infect Dis V. 4 325 2018.
ISSN: ESSN 2373-8227
PubMed: 29144724
DOI: 10.1021/ACSINFECDIS.7B00152
Page generated: Thu Aug 1 16:27:26 2024

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