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Fluorine in PDB 3gp0: Crystal Structure of Human Mitogen Activated Protein Kinase 11 (P38 Beta) in Complex with Nilotinib

Enzymatic activity of Crystal Structure of Human Mitogen Activated Protein Kinase 11 (P38 Beta) in Complex with Nilotinib

All present enzymatic activity of Crystal Structure of Human Mitogen Activated Protein Kinase 11 (P38 Beta) in Complex with Nilotinib:
2.7.11.24;

Protein crystallography data

The structure of Crystal Structure of Human Mitogen Activated Protein Kinase 11 (P38 Beta) in Complex with Nilotinib, PDB code: 3gp0 was solved by P.Filippakopoulos, A.Barr, O.Fedorov, T.Keates, M.Soundararajan, J.Elkins, E.Salah, N.Burgess-Brown, E.Ugochukwu, A.C.W.Pike, J.Muniz, A.Roos, A.Chaikuad, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, J.Weigelt, C.Bountra, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.51 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 38.940, 60.080, 148.550, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 23.2

Other elements in 3gp0:

The structure of Crystal Structure of Human Mitogen Activated Protein Kinase 11 (P38 Beta) in Complex with Nilotinib also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Mitogen Activated Protein Kinase 11 (P38 Beta) in Complex with Nilotinib (pdb code 3gp0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human Mitogen Activated Protein Kinase 11 (P38 Beta) in Complex with Nilotinib, PDB code: 3gp0:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 3gp0

Go back to Fluorine Binding Sites List in 3gp0
Fluorine binding site 1 out of 3 in the Crystal Structure of Human Mitogen Activated Protein Kinase 11 (P38 Beta) in Complex with Nilotinib


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 Human Mitogen Activated Protein Kinase 11 (P38 Beta) in Complex with Nilotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:20.4
occ:1.00
 F4 A:NIL1 0.0 20.4 1.0
C2 A:NIL1 1.3 16.0 1.0
F1 A:NIL1 2.1 14.6 1.0
F3 A:NIL1 2.1 20.1 1.0
C5 A:NIL1 2.4 12.1 1.0
C12 A:NIL1 3.0 11.8 1.0
CG1 A:VAL83 3.5 8.3 1.0
C6 A:NIL1 3.5 9.9 1.0
CD1 A:LEU78 4.0 19.4 1.0
CD2 A:LEU75 4.1 10.6 1.0
C11 A:NIL1 4.3 13.6 1.0
CG2 A:ILE84 4.5 11.5 1.0
O A:ILE166 4.5 6.5 1.0
CD1 A:ILE141 4.7 7.3 1.0
C8 A:NIL1 4.7 12.3 1.0
CA A:LEU167 4.9 3.6 1.0
O17 A:NIL1 4.9 12.4 1.0
CB A:VAL83 5.0 9.1 1.0

Fluorine binding site 2 out of 3 in 3gp0

Go back to Fluorine Binding Sites List in 3gp0
Fluorine binding site 2 out of 3 in the Crystal Structure of Human Mitogen Activated Protein Kinase 11 (P38 Beta) in Complex with Nilotinib


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 Human Mitogen Activated Protein Kinase 11 (P38 Beta) in Complex with Nilotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:20.1
occ:1.00
 F3 A:NIL1 0.0 20.1 1.0
C2 A:NIL1 1.3 16.0 1.0
F1 A:NIL1 2.0 14.6 1.0
F4 A:NIL1 2.1 20.4 1.0
C5 A:NIL1 2.3 12.1 1.0
C6 A:NIL1 2.7 9.9 1.0
C12 A:NIL1 3.6 11.8 1.0
O A:HOH491 3.9 15.5 1.0
C8 A:NIL1 4.1 12.3 1.0
CD2 A:HIS148 4.1 5.5 1.0
CD1 A:LEU78 4.3 19.4 1.0
CD1 A:ILE141 4.4 7.3 1.0
NE2 A:HIS148 4.7 9.5 1.0
O A:HOH396 4.7 25.3 1.0
C11 A:NIL1 4.8 13.6 1.0
CB A:ASP168 4.9 8.0 1.0
CG2 A:ILE146 4.9 5.3 1.0
C52 A:NIL1 4.9 18.4 1.0
C9 A:NIL1 4.9 7.9 1.0
CG1 A:ILE141 4.9 9.6 1.0
CG A:HIS148 5.0 6.6 1.0
N51 A:NIL1 5.0 11.1 1.0

Fluorine binding site 3 out of 3 in 3gp0

Go back to Fluorine Binding Sites List in 3gp0
Fluorine binding site 3 out of 3 in the Crystal Structure of Human Mitogen Activated Protein Kinase 11 (P38 Beta) in Complex with Nilotinib


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 Human Mitogen Activated Protein Kinase 11 (P38 Beta) in Complex with Nilotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:14.6
occ:1.00
 F1 A:NIL1 0.0 14.6 1.0
C2 A:NIL1 1.3 16.0 1.0
F3 A:NIL1 2.0 20.1 1.0
F4 A:NIL1 2.1 20.4 1.0
C5 A:NIL1 2.4 12.1 1.0
C12 A:NIL1 3.1 11.8 1.0
C6 A:NIL1 3.4 9.9 1.0
CD2 A:HIS148 3.5 5.5 1.0
NE2 A:HIS148 3.6 9.5 1.0
C A:LEU167 3.6 9.8 1.0
O A:LEU167 3.8 6.7 1.0
CA A:LEU167 3.9 3.6 1.0
CB A:ASP168 3.9 8.0 1.0
N A:ASP168 3.9 7.7 1.0
CG2 A:ILE166 3.9 6.3 1.0
N A:LEU167 4.3 5.5 1.0
O A:ILE166 4.3 6.5 1.0
C11 A:NIL1 4.4 13.6 1.0
C A:ILE166 4.4 7.7 1.0
O A:HOH491 4.5 15.5 1.0
CA A:ASP168 4.5 8.4 1.0
C8 A:NIL1 4.6 12.3 1.0
CD1 A:ILE141 4.6 7.3 1.0
CG A:HIS148 4.7 6.6 1.0
O17 A:NIL1 4.7 12.4 1.0
CE1 A:HIS148 4.8 7.8 1.0
CG1 A:VAL83 4.9 8.3 1.0
CB A:ILE166 4.9 4.2 1.0

Reference:

P.Filippakopoulos, A.Barr, O.Fedorov, T.Keates, M.Soundararajan, J.Elkins, E.Salah, N.Burgess-Brown, E.Ugochukwu, A.C.W.Pike, J.Muniz, A.Roos, A.Chaikuad, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, J.Weigelt, C.Bountra, S.Knapp, Structural Genomics Consortium (Sgc). Crystal Structure of Human Mitogen Activated Protein Kinase 11 (P38 Beta) in Complex with Nilotinib To Be Published.
Page generated: Mon Jul 14 16:39:36 2025

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