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Fluorine in PDB 6rj7: Crystal Structure of the 19F Labelled Oxa-48

Enzymatic activity of Crystal Structure of the 19F Labelled Oxa-48

All present enzymatic activity of Crystal Structure of the 19F Labelled Oxa-48:
3.5.2.6;

Protein crystallography data

The structure of Crystal Structure of the 19F Labelled Oxa-48, PDB code: 6rj7 was solved by J.Brem, C.Lohans, C.Schofield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 66.40 / 1.73
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 64.360, 58.030, 66.430, 90.00, 91.49, 90.00
R / Rfree (%) 17.7 / 21

Other elements in 6rj7:

The structure of Crystal Structure of the 19F Labelled Oxa-48 also contains other interesting chemical elements:

Calcium (Ca) 1 atom
Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the 19F Labelled Oxa-48 (pdb code 6rj7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of the 19F Labelled Oxa-48, PDB code: 6rj7:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6rj7

Go back to Fluorine Binding Sites List in 6rj7
Fluorine binding site 1 out of 6 in the Crystal Structure of the 19F Labelled Oxa-48


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the 19F Labelled Oxa-48 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F213

b:41.3
occ:1.00
 F10 A:K5H213 0.0 41.3 1.0
C09 A:K5H213 1.4 42.0 1.0
F11 A:K5H213 2.2 43.5 1.0
F12 A:K5H213 2.3 41.6 1.0
C06 A:K5H213 2.4 42.9 1.0
H051 A:K5H213 2.6 46.4 1.0
HD22 A:LEU158 2.8 34.8 1.0
O08 A:K5H213 2.9 43.8 1.0
H081 A:K5H213 2.9 52.7 1.0
C05 A:K5H213 3.0 38.6 1.0
O A:HOH403 3.4 21.2 1.0
H052 A:K5H213 3.4 46.4 1.0
HD21 A:LEU158 3.4 34.8 1.0
HG21 A:VAL120 3.5 30.2 1.0
CD2 A:LEU158 3.5 28.9 1.0
O07 A:K5H213 3.6 47.8 1.0
HG A:SER70 3.7 27.7 1.0
O A:TYR211 3.8 25.4 1.0
HD13 A:LEU158 4.0 38.2 1.0
HD23 A:LEU158 4.1 34.8 1.0
H071 A:K5H213 4.1 57.4 1.0
O A:HOH542 4.1 34.6 1.0
O A:HOH505 4.2 29.2 1.0
OG A:SER70 4.3 23.0 1.0
CG2 A:VAL120 4.3 25.1 1.0
HG22 A:VAL120 4.4 30.2 1.0
HB3 A:TYR211 4.4 30.3 1.0
HD11 A:LEU158 4.5 38.2 1.0
HB1 A:ALA69 4.5 25.0 1.0
CD1 A:LEU158 4.6 31.8 1.0
HG23 A:VAL120 4.6 30.2 1.0
S04 A:K5H213 4.6 37.2 1.0
CG A:LEU158 4.6 29.0 1.0
HH2 A:TRP105 4.8 27.8 1.0
HB3 A:LEU158 4.8 34.7 1.0
O A:HOH567 4.9 44.9 1.0
C A:TYR211 4.9 24.0 1.0
OQ2 A:KCX73 4.9 27.9 1.0
H A:TYR211 5.0 26.4 1.0

Fluorine binding site 2 out of 6 in 6rj7

Go back to Fluorine Binding Sites List in 6rj7
Fluorine binding site 2 out of 6 in the Crystal Structure of the 19F Labelled Oxa-48


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the 19F Labelled Oxa-48 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F213

b:43.5
occ:1.00
 F11 A:K5H213 0.0 43.5 1.0
C09 A:K5H213 1.4 42.0 1.0
F10 A:K5H213 2.2 41.3 1.0
F12 A:K5H213 2.2 41.6 1.0
C06 A:K5H213 2.4 42.9 1.0
H052 A:K5H213 2.5 46.4 1.0
HB3 A:TYR211 2.7 30.3 1.0
C05 A:K5H213 2.8 38.6 1.0
O07 A:K5H213 2.8 47.8 1.0
H051 A:K5H213 2.9 46.4 1.0
O A:HOH403 3.2 21.2 1.0
O A:HOH505 3.2 29.2 1.0
HD2 A:TYR211 3.3 34.6 1.0
O A:TYR211 3.3 25.4 1.0
H071 A:K5H213 3.6 57.4 1.0
O08 A:K5H213 3.6 43.8 1.0
CB A:TYR211 3.6 25.2 1.0
O A:HOH567 3.6 44.9 1.0
H081 A:K5H213 3.7 52.7 1.0
CD2 A:TYR211 3.8 28.8 1.0
CG A:TYR211 4.0 26.3 1.0
HG A:SER70 4.1 27.7 1.0
HB2 A:TYR211 4.2 30.3 1.0
H A:TYR211 4.2 26.4 1.0
C A:TYR211 4.2 24.0 1.0
CA A:TYR211 4.4 23.6 1.0
S04 A:K5H213 4.5 37.2 1.0
N A:TYR211 4.6 21.9 1.0
OG A:SER70 4.6 23.0 1.0
HD22 A:LEU158 4.7 34.8 1.0
HG21 A:VAL120 4.8 30.2 1.0
CE2 A:TYR211 4.8 30.0 1.0
HB1 A:ALA69 4.9 25.0 1.0

Fluorine binding site 3 out of 6 in 6rj7

Go back to Fluorine Binding Sites List in 6rj7
Fluorine binding site 3 out of 6 in the Crystal Structure of the 19F Labelled Oxa-48


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the 19F Labelled Oxa-48 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F213

b:41.6
occ:1.00
 F12 A:K5H213 0.0 41.6 1.0
C09 A:K5H213 1.4 42.0 1.0
F11 A:K5H213 2.2 43.5 1.0
F10 A:K5H213 2.3 41.3 1.0
C06 A:K5H213 2.4 42.9 1.0
H081 A:K5H213 2.5 52.7 1.0
O07 A:K5H213 2.7 47.8 1.0
O08 A:K5H213 2.9 43.8 1.0
H071 A:K5H213 3.0 57.4 1.0
HH2 A:TRP105 3.2 27.8 1.0
O A:HOH567 3.3 44.9 1.0
HG21 A:VAL120 3.4 30.2 1.0
HZ2 A:TRP105 3.6 26.9 1.0
C05 A:K5H213 3.7 38.6 1.0
O A:HOH505 3.9 29.2 1.0
H052 A:K5H213 3.9 46.4 1.0
H051 A:K5H213 3.9 46.4 1.0
CH2 A:TRP105 3.9 23.1 1.0
HG23 A:VAL120 4.0 30.2 1.0
CG2 A:VAL120 4.1 25.1 1.0
CZ2 A:TRP105 4.1 22.3 1.0
HD11 A:ILE102 4.4 46.0 1.0
HD12 A:ILE102 4.4 46.0 1.0
HG22 A:VAL120 4.6 30.2 1.0
O A:HOH403 4.7 21.2 1.0
CD1 A:ILE102 4.8 38.3 1.0
HB3 A:TYR211 4.8 30.3 1.0
HD2 A:TYR211 4.9 34.6 1.0
HG A:SER70 4.9 27.7 1.0
HD22 A:LEU158 5.0 34.8 1.0

Fluorine binding site 4 out of 6 in 6rj7

Go back to Fluorine Binding Sites List in 6rj7
Fluorine binding site 4 out of 6 in the Crystal Structure of the 19F Labelled Oxa-48


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the 19F Labelled Oxa-48 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F213

b:37.9
occ:1.00
 F10 B:K5H213 0.0 37.9 1.0
C09 B:K5H213 1.4 37.8 1.0
F11 B:K5H213 2.2 37.5 1.0
F12 B:K5H213 2.2 39.4 1.0
C06 B:K5H213 2.4 36.8 1.0
H051 B:K5H213 2.6 40.3 1.0
HD22 B:LEU158 2.7 31.0 1.0
O08 B:K5H213 2.9 37.5 1.0
C05 B:K5H213 2.9 33.5 1.0
O B:HOH347 3.2 20.6 1.0
H052 B:K5H213 3.3 40.3 1.0
HD21 B:LEU158 3.5 31.0 1.0
CD2 B:LEU158 3.5 25.8 1.0
O B:HOH329 3.5 32.7 1.0
HG21 B:VAL120 3.5 25.4 1.0
O B:TYR211 3.6 21.5 1.0
O07 B:K5H213 3.6 38.5 1.0
HG B:SER70 3.6 28.3 1.0
H081 B:K5H213 3.7 45.1 1.0
HD23 B:LEU158 4.0 31.0 1.0
O B:HOH441 4.0 26.4 1.0
O B:HOH405 4.1 26.3 1.0
H071 B:K5H213 4.1 46.3 1.0
HD13 B:LEU158 4.1 39.7 1.0
OG B:SER70 4.2 23.5 1.0
HB3 B:TYR211 4.3 27.6 1.0
CG2 B:VAL120 4.3 21.1 1.0
HG22 B:VAL120 4.3 25.4 1.0
HB1 B:ALA69 4.3 25.4 1.0
S04 B:K5H213 4.6 32.5 1.0
HG23 B:VAL120 4.6 25.4 1.0
HD11 B:LEU158 4.6 39.7 1.0
CG B:LEU158 4.7 28.9 1.0
CD1 B:LEU158 4.7 33.0 1.0
HB3 B:LEU158 4.7 32.4 1.0
C B:TYR211 4.8 22.1 1.0
H B:TYR211 4.8 26.7 1.0
HH2 B:TRP105 4.9 27.0 1.0
OQ2 B:KCX73 4.9 24.7 1.0
H B:SER70 5.0 23.1 1.0
O B:HOH432 5.0 45.9 1.0

Fluorine binding site 5 out of 6 in 6rj7

Go back to Fluorine Binding Sites List in 6rj7
Fluorine binding site 5 out of 6 in the Crystal Structure of the 19F Labelled Oxa-48


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of the 19F Labelled Oxa-48 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F213

b:37.5
occ:1.00
 F11 B:K5H213 0.0 37.5 1.0
C09 B:K5H213 1.4 37.8 1.0
F10 B:K5H213 2.2 37.9 1.0
F12 B:K5H213 2.2 39.4 1.0
C06 B:K5H213 2.4 36.8 1.0
H052 B:K5H213 2.6 40.3 1.0
O07 B:K5H213 2.7 38.5 1.0
HB3 B:TYR211 2.8 27.6 1.0
C05 B:K5H213 2.9 33.5 1.0
HD2 B:TYR211 3.1 29.0 1.0
H051 B:K5H213 3.1 40.3 1.0
O B:HOH405 3.2 26.3 1.0
O B:HOH347 3.3 20.6 1.0
H071 B:K5H213 3.5 46.3 1.0
O B:HOH476 3.5 30.2 1.0
O B:TYR211 3.5 21.5 1.0
O08 B:K5H213 3.6 37.5 1.0
CB B:TYR211 3.7 23.0 1.0
CD2 B:TYR211 3.7 24.1 1.0
CG B:TYR211 4.1 23.3 1.0
H081 B:K5H213 4.2 45.1 1.0
HB2 B:TYR211 4.2 27.6 1.0
HG B:SER70 4.3 28.3 1.0
H B:TYR211 4.4 26.7 1.0
C B:TYR211 4.4 22.1 1.0
CA B:TYR211 4.5 22.3 1.0
S04 B:K5H213 4.6 32.5 1.0
HG21 B:VAL120 4.7 25.4 1.0
CE2 B:TYR211 4.7 26.3 1.0
N B:TYR211 4.8 22.2 1.0
OG B:SER70 4.8 23.5 1.0
HD22 B:LEU158 4.8 31.0 1.0
HE2 B:TYR211 4.9 31.7 1.0
H032 B:K5H213 4.9 35.8 1.0
O B:HOH451 5.0 13.7 1.0

Fluorine binding site 6 out of 6 in 6rj7

Go back to Fluorine Binding Sites List in 6rj7
Fluorine binding site 6 out of 6 in the Crystal Structure of the 19F Labelled Oxa-48


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of the 19F Labelled Oxa-48 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F213

b:39.4
occ:1.00
 F12 B:K5H213 0.0 39.4 1.0
C09 B:K5H213 1.4 37.8 1.0
F11 B:K5H213 2.2 37.5 1.0
F10 B:K5H213 2.2 37.9 1.0
C06 B:K5H213 2.3 36.8 1.0
O07 B:K5H213 2.7 38.5 1.0
O08 B:K5H213 2.7 37.5 1.0
HH2 B:TRP105 3.0 27.0 1.0
H071 B:K5H213 3.1 46.3 1.0
HG21 B:VAL120 3.1 25.4 1.0
H081 B:K5H213 3.4 45.1 1.0
O B:HOH432 3.5 45.9 1.0
O B:HOH476 3.6 30.2 1.0
C05 B:K5H213 3.7 33.5 1.0
HZ2 B:TRP105 3.8 26.6 1.0
CH2 B:TRP105 3.8 22.5 1.0
HG23 B:VAL120 3.8 25.4 1.0
CG2 B:VAL120 3.9 21.1 1.0
H051 B:K5H213 3.9 40.3 1.0
O B:HOH405 4.0 26.3 1.0
H052 B:K5H213 4.0 40.3 1.0
CZ2 B:TRP105 4.2 22.1 1.0
HG22 B:VAL120 4.4 25.4 1.0
O B:HOH474 4.4 36.1 1.0
HD12 B:ILE102 4.6 48.2 1.0
O B:HOH329 4.7 32.7 1.0
O B:HOH347 4.7 20.6 1.0
HD22 B:LEU158 4.7 31.0 1.0
HD11 B:ILE102 4.8 48.2 1.0
HG B:SER70 4.9 28.3 1.0
HD2 B:TYR211 4.9 29.0 1.0
HB B:VAL120 4.9 25.5 1.0
HB3 B:TYR211 5.0 27.6 1.0
CZ3 B:TRP105 5.0 22.8 1.0

Reference:

E.Van Groesen, C.T.Lohans, J.Brem, K.M.J.Aertker, T.D.W.Claridge, C.J.Schofield. 19F uc(Nmr) Monitoring of Reversible Protein Post-Translational Modifications: Class D Beta-Lactamase Carbamylation and Inhibition. Chemistry V. 25 11837 2019.
ISSN: ISSN 0947-6539
PubMed: 31310409
DOI: 10.1002/CHEM.201902529
Page generated: Fri Aug 2 01:15:12 2024

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