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Fluorine in PDB 4loq: Structural Basis of Autoactivation of P38 Alpha Induced By TAB1 (Tetragonal Crystal Form with Bound Sulphate)

Enzymatic activity of Structural Basis of Autoactivation of P38 Alpha Induced By TAB1 (Tetragonal Crystal Form with Bound Sulphate)

All present enzymatic activity of Structural Basis of Autoactivation of P38 Alpha Induced By TAB1 (Tetragonal Crystal Form with Bound Sulphate):
2.7.11.24;

Protein crystallography data

The structure of Structural Basis of Autoactivation of P38 Alpha Induced By TAB1 (Tetragonal Crystal Form with Bound Sulphate), PDB code: 4loq was solved by A.Chaikuad, G.F.Denicola, W.W.Yue, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, M.S.Marber, S.Knapp, Structural Genomicsconsortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.78 / 2.32
Space group P 41
Cell size a, b, c (Å), α, β, γ (°) 87.100, 87.100, 228.280, 90.00, 90.00, 90.00
R / Rfree (%) 19.2 / 23.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structural Basis of Autoactivation of P38 Alpha Induced By TAB1 (Tetragonal Crystal Form with Bound Sulphate) (pdb code 4loq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structural Basis of Autoactivation of P38 Alpha Induced By TAB1 (Tetragonal Crystal Form with Bound Sulphate), PDB code: 4loq:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4loq

Go back to Fluorine Binding Sites List in 4loq
Fluorine binding site 1 out of 4 in the Structural Basis of Autoactivation of P38 Alpha Induced By TAB1 (Tetragonal Crystal Form with Bound Sulphate)


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 Autoactivation of P38 Alpha Induced By TAB1 (Tetragonal Crystal Form with Bound Sulphate) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:26.8
occ:1.00
 FB7 A:SB4401 0.0 26.8 1.0
CB3 A:SB4401 1.0 24.5 1.0
CB4 A:SB4401 2.1 24.6 1.0
CB2 A:SB4401 2.1 25.5 1.0
CB5 A:SB4401 3.3 24.6 1.0
CB1 A:SB4401 3.4 24.3 1.0
O A:LEU104 3.5 32.6 1.0
C A:LEU104 3.6 31.4 1.0
CB A:LEU104 3.6 29.4 1.0
CG2 A:THR106 3.6 32.9 1.0
CB6 A:SB4401 3.8 26.6 1.0
N A:VAL105 3.8 31.8 1.0
N A:THR106 3.8 28.7 1.0
CB A:THR106 3.8 30.8 1.0
C A:VAL105 3.8 27.9 1.0
CA A:VAL105 4.1 28.8 1.0
CA A:LEU104 4.3 30.9 1.0
O A:VAL105 4.3 26.2 1.0
CD2 A:LEU86 4.3 33.9 1.0
CA A:THR106 4.5 30.8 1.0
O A:ALA51 4.5 25.9 1.0
CB A:LYS53 4.5 28.6 1.0
N A:LYS53 4.8 26.6 1.0
CD1 A:LEU104 4.8 26.5 1.0
CG2 A:ILE84 4.8 30.7 1.0
CG A:LEU104 4.8 27.3 1.0

Fluorine binding site 2 out of 4 in 4loq

Go back to Fluorine Binding Sites List in 4loq
Fluorine binding site 2 out of 4 in the Structural Basis of Autoactivation of P38 Alpha Induced By TAB1 (Tetragonal Crystal Form with Bound Sulphate)


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 Autoactivation of P38 Alpha Induced By TAB1 (Tetragonal Crystal Form with Bound Sulphate) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:52.2
occ:1.00
 FB7 B:SB4401 0.0 52.2 1.0
CB3 B:SB4401 1.4 52.0 1.0
CB4 B:SB4401 2.4 54.8 1.0
CB2 B:SB4401 2.5 50.3 1.0
CB B:LEU104 3.1 54.2 1.0
C B:LEU104 3.5 54.5 1.0
O B:LEU104 3.6 56.8 1.0
CB5 B:SB4401 3.7 52.8 1.0
CB1 B:SB4401 3.8 50.1 1.0
N B:VAL105 3.8 54.6 1.0
CD2 B:LEU86 3.8 66.9 1.0
CA B:LEU104 4.0 54.3 1.0
C B:VAL105 4.1 53.7 1.0
CD1 B:LEU104 4.2 52.9 1.0
N B:THR106 4.2 54.1 1.0
CB B:THR106 4.2 51.7 1.0
CB6 B:SB4401 4.2 48.2 1.0
CD1 B:LEU75 4.3 52.5 1.0
CG B:LEU104 4.3 54.0 1.0
CG2 B:THR106 4.3 52.8 1.0
CA B:VAL105 4.3 53.3 1.0
O B:VAL105 4.4 51.1 1.0
CB B:LYS53 4.6 40.9 1.0
CG2 B:ILE84 4.8 46.1 1.0
CA B:THR106 4.9 52.0 1.0

Fluorine binding site 3 out of 4 in 4loq

Go back to Fluorine Binding Sites List in 4loq
Fluorine binding site 3 out of 4 in the Structural Basis of Autoactivation of P38 Alpha Induced By TAB1 (Tetragonal Crystal Form with Bound Sulphate)


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 Autoactivation of P38 Alpha Induced By TAB1 (Tetragonal Crystal Form with Bound Sulphate) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F401

b:43.0
occ:1.00
 FB7 C:SB4401 0.0 43.0 1.0
CB3 C:SB4401 1.1 37.9 1.0
CB4 C:SB4401 2.2 36.6 1.0
CB2 C:SB4401 2.2 36.0 1.0
CB5 C:SB4401 3.4 36.5 1.0
CB C:LEU104 3.4 31.4 1.0
CB1 C:SB4401 3.4 36.0 1.0
O C:LEU104 3.5 33.3 1.0
C C:LEU104 3.5 33.0 1.0
N C:VAL105 3.8 32.8 1.0
CB6 C:SB4401 3.9 35.9 1.0
C C:VAL105 3.9 32.5 1.0
N C:THR106 3.9 32.3 1.0
CD2 C:LEU86 4.0 41.1 1.0
CB C:THR106 4.1 32.9 1.0
CA C:LEU104 4.1 30.6 1.0
CA C:VAL105 4.1 32.3 1.0
CG2 C:THR106 4.1 27.4 1.0
O C:VAL105 4.3 35.5 1.0
CB C:LYS53 4.6 30.4 1.0
CD1 C:LEU104 4.6 32.9 1.0
CG C:LEU104 4.6 31.9 1.0
CA C:THR106 4.6 31.4 1.0
CD1 C:LEU75 4.7 38.8 1.0
O C:ALA51 4.8 27.4 1.0
CG2 C:ILE84 4.8 35.8 1.0
N C:LYS53 5.0 27.1 1.0

Fluorine binding site 4 out of 4 in 4loq

Go back to Fluorine Binding Sites List in 4loq
Fluorine binding site 4 out of 4 in the Structural Basis of Autoactivation of P38 Alpha Induced By TAB1 (Tetragonal Crystal Form with Bound Sulphate)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structural Basis of Autoactivation of P38 Alpha Induced By TAB1 (Tetragonal Crystal Form with Bound Sulphate) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F401

b:34.0
occ:1.00
 FB7 D:SB4401 0.0 34.0 1.0
CB3 D:SB4401 1.2 32.6 1.0
CB4 D:SB4401 2.2 32.6 1.0
CB2 D:SB4401 2.2 33.1 1.0
O D:LEU104 3.2 36.9 1.0
C D:LEU104 3.3 34.1 1.0
CB D:LEU104 3.4 28.9 1.0
CB5 D:SB4401 3.5 31.7 1.0
CB1 D:SB4401 3.5 31.7 1.0
N D:VAL105 3.6 33.7 1.0
C D:VAL105 3.8 33.1 1.0
N D:THR106 3.8 35.6 1.0
CG2 D:THR106 3.9 31.6 1.0
CA D:VAL105 3.9 34.5 1.0
CB D:THR106 3.9 34.6 1.0
CB6 D:SB4401 4.0 35.2 1.0
CA D:LEU104 4.0 30.2 1.0
CD2 D:LEU86 4.1 40.9 1.0
O D:VAL105 4.2 34.9 1.0
CA D:THR106 4.5 35.0 1.0
O D:ALA51 4.5 31.2 1.0
CB D:LYS53 4.5 32.6 1.0
CG D:LEU104 4.6 29.0 1.0
CD1 D:LEU104 4.6 27.9 1.0
N D:LYS53 4.8 33.5 1.0
CD1 D:LEU75 4.8 38.2 1.0
CG2 D:ILE84 5.0 39.1 1.0

Reference:

G.F.De Nicola, E.D.Martin, A.Chaikuad, R.Bassi, J.Clark, L.Martino, S.Verma, P.Sicard, R.Tata, R.A.Atkinson, S.Knapp, M.R.Conte, M.S.Marber. Mechanism and Consequence of the Autoactivation of P38 Alpha Mitogen-Activated Protein Kinase Promoted By TAB1. Nat.Struct.Mol.Biol. V. 20 1182 2013.
ISSN: ISSN 1545-9993
PubMed: 24037507
DOI: 10.1038/NSMB.2668
Page generated: Thu Aug 1 03:28:39 2024

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