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Fluorine in PDB 4jas: Structural Basis of A Rationally Rewired Protein-Protein Interface (HK853MUTANT A268V, A271G, T275M, V294T and D297E and RR468MUTANT V13P, L14I, I17M and N21V)

Enzymatic activity of Structural Basis of A Rationally Rewired Protein-Protein Interface (HK853MUTANT A268V, A271G, T275M, V294T and D297E and RR468MUTANT V13P, L14I, I17M and N21V)

All present enzymatic activity of Structural Basis of A Rationally Rewired Protein-Protein Interface (HK853MUTANT A268V, A271G, T275M, V294T and D297E and RR468MUTANT V13P, L14I, I17M and N21V):
2.7.13.3;

Protein crystallography data

The structure of Structural Basis of A Rationally Rewired Protein-Protein Interface (HK853MUTANT A268V, A271G, T275M, V294T and D297E and RR468MUTANT V13P, L14I, I17M and N21V), PDB code: 4jas was solved by A.I.Podgornaia, P.Casino, A.Marina, M.T.Laub, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.91 / 3.00
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 75.710, 85.309, 185.595, 90.00, 90.00, 90.00
R / Rfree (%) 20.9 / 25.2

Other elements in 4jas:

The structure of Structural Basis of A Rationally Rewired Protein-Protein Interface (HK853MUTANT A268V, A271G, T275M, V294T and D297E and RR468MUTANT V13P, L14I, I17M and N21V) also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structural Basis of A Rationally Rewired Protein-Protein Interface (HK853MUTANT A268V, A271G, T275M, V294T and D297E and RR468MUTANT V13P, L14I, I17M and N21V) (pdb code 4jas). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structural Basis of A Rationally Rewired Protein-Protein Interface (HK853MUTANT A268V, A271G, T275M, V294T and D297E and RR468MUTANT V13P, L14I, I17M and N21V), PDB code: 4jas:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4jas

Go back to Fluorine Binding Sites List in 4jas
Fluorine binding site 1 out of 3 in the Structural Basis of A Rationally Rewired Protein-Protein Interface (HK853MUTANT A268V, A271G, T275M, V294T and D297E and RR468MUTANT V13P, L14I, I17M and N21V)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structural Basis of A Rationally Rewired Protein-Protein Interface (HK853MUTANT A268V, A271G, T275M, V294T and D297E and RR468MUTANT V13P, L14I, I17M and N21V) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F53

b:43.5
occ:0.80
 F1 B:BFD53 0.0 43.5 0.8
BE B:BFD53 1.5 43.8 0.8
MG B:MG201 1.9 45.8 1.0
F2 B:BFD53 2.4 44.4 0.8
F3 B:BFD53 2.6 44.1 0.8
OD2 B:BFD53 2.7 49.1 1.0
O B:HOH306 2.8 39.6 1.0
OD1 B:BFD53 2.8 51.3 1.0
O B:HOH304 2.8 40.6 1.0
O B:MET55 3.0 50.8 1.0
CG B:BFD53 3.1 51.0 1.0
CB B:MET55 3.5 55.0 1.0
N B:MET55 3.6 53.0 1.0
CE B:MET55 3.7 59.3 1.0
CA B:MET55 3.8 52.5 1.0
C B:MET55 3.8 51.0 1.0
OD1 B:ASP10 4.1 51.5 1.0
CG B:MET55 4.4 57.2 1.0
NZ B:LYS105 4.5 56.7 1.0
N B:ILE54 4.6 54.1 1.0
CB B:BFD53 4.6 52.5 1.0
C B:ILE54 4.7 53.5 1.0
N B:ALA84 4.8 59.7 1.0
CB B:ALA84 4.8 60.0 1.0
SD B:MET55 4.8 59.6 1.0

Fluorine binding site 2 out of 3 in 4jas

Go back to Fluorine Binding Sites List in 4jas
Fluorine binding site 2 out of 3 in the Structural Basis of A Rationally Rewired Protein-Protein Interface (HK853MUTANT A268V, A271G, T275M, V294T and D297E and RR468MUTANT V13P, L14I, I17M and N21V)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structural Basis of A Rationally Rewired Protein-Protein Interface (HK853MUTANT A268V, A271G, T275M, V294T and D297E and RR468MUTANT V13P, L14I, I17M and N21V) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F53

b:44.4
occ:0.80
 F2 B:BFD53 0.0 44.4 0.8
BE B:BFD53 1.5 43.8 0.8
OD1 B:BFD53 2.4 51.3 1.0
F1 B:BFD53 2.4 43.5 0.8
F3 B:BFD53 2.4 44.1 0.8
N B:ALA84 2.6 59.7 1.0
NZ B:LYS105 3.2 56.7 1.0
CB B:ALA84 3.3 60.0 1.0
CA B:THR83 3.4 57.3 1.0
C B:THR83 3.4 58.6 1.0
CG B:BFD53 3.5 51.0 1.0
CA B:ALA84 3.5 61.5 1.0
CD B:LYS105 3.6 57.5 1.0
O B:HOH304 3.7 40.6 1.0
OG1 B:THR83 3.7 56.2 1.0
CE B:LYS105 3.8 57.8 1.0
OD2 B:BFD53 3.9 49.1 1.0
MG B:MG201 4.0 45.8 1.0
O B:LEU82 4.1 56.3 1.0
CB B:THR83 4.1 56.2 1.0
CE B:MET55 4.2 59.3 1.0
N B:THR83 4.5 56.9 1.0
O B:THR83 4.5 58.7 1.0
C B:ALA84 4.6 65.0 1.0
N B:ILE54 4.7 54.1 1.0
CG B:LYS105 4.7 57.0 1.0
C B:LEU82 4.7 56.4 1.0
N B:LYS85 4.8 68.7 1.0
CB B:BFD53 4.8 52.5 1.0
N B:MET55 4.9 53.0 1.0

Fluorine binding site 3 out of 3 in 4jas

Go back to Fluorine Binding Sites List in 4jas
Fluorine binding site 3 out of 3 in the Structural Basis of A Rationally Rewired Protein-Protein Interface (HK853MUTANT A268V, A271G, T275M, V294T and D297E and RR468MUTANT V13P, L14I, I17M and N21V)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structural Basis of A Rationally Rewired Protein-Protein Interface (HK853MUTANT A268V, A271G, T275M, V294T and D297E and RR468MUTANT V13P, L14I, I17M and N21V) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F53

b:44.1
occ:0.80
 F3 B:BFD53 0.0 44.1 0.8
BE B:BFD53 1.5 43.8 0.8
F2 B:BFD53 2.4 44.4 0.8
OD1 B:BFD53 2.6 51.3 1.0
F1 B:BFD53 2.6 43.5 0.8
N B:MET55 2.7 53.0 1.0
OG1 B:THR83 2.8 56.2 1.0
N B:ILE54 2.9 54.1 1.0
CG B:BFD53 3.3 51.0 1.0
CA B:ILE54 3.3 53.6 1.0
CB B:ILE54 3.4 54.4 1.0
C B:ILE54 3.5 53.5 1.0
CB B:THR83 3.5 56.2 1.0
OD2 B:BFD53 3.7 49.1 1.0
CA B:THR83 3.7 57.3 1.0
CE B:MET55 3.8 59.3 1.0
N B:ALA84 3.8 59.7 1.0
CA B:MET55 3.8 52.5 1.0
CB B:MET55 3.8 55.0 1.0
C B:BFD53 4.0 53.6 1.0
CG B:MET55 4.1 57.2 1.0
MG B:MG201 4.1 45.8 1.0
C B:THR83 4.3 58.6 1.0
CG1 B:ILE54 4.3 55.1 1.0
CG2 B:ILE54 4.4 54.3 1.0
O B:MET55 4.4 50.8 1.0
CA B:BFD53 4.4 52.1 1.0
CB B:BFD53 4.4 52.5 1.0
C B:MET55 4.5 51.0 1.0
O B:LEU82 4.6 56.3 1.0
O B:ILE54 4.7 54.5 1.0
CG B:LYS85 4.7 71.0 1.0
SD B:MET55 4.8 59.6 1.0
CA B:ALA84 4.8 61.5 1.0
N B:LYS85 4.9 68.7 1.0
CB B:ALA84 5.0 60.0 1.0
CG2 B:THR83 5.0 56.0 1.0
N B:THR83 5.0 56.9 1.0
O B:HOH304 5.0 40.6 1.0

Reference:

A.I.Podgornaia, P.Casino, A.Marina, M.T.Laub. Structural Basis of A Rationally Rewired Protein-Protein Interface Critical to Bacterial Signaling Structure V. 21 1636 2013.
ISSN: ISSN 0969-2126
PubMed: 23954504
DOI: 10.1016/J.STR.2013.07.005
Page generated: Thu Aug 1 02:48:46 2024

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