Fluorine in PDB 6sfk: Crystal Structure of P38 Alpha in Complex with Compound 81 (MCP42)

All present enzymatic activity of Crystal Structure of P38 Alpha in Complex with Compound 81 (MCP42):
2.7.11.24;

The structure of Crystal Structure of P38 Alpha in Complex with Compound 81 (MCP42), PDB code: 6sfk was solved by A.Chaikuad, C.H.Arrowsmith, A.M.Edwards, C.Bountra, S.Knapp, Structuralgenomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.40 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.689, 76.250, 78.530, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 21.8

The binding sites of Fluorine atom in the Crystal Structure of P38 Alpha in Complex with Compound 81 (MCP42) (pdb code 6sfk). 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 P38 Alpha in Complex with Compound 81 (MCP42), PDB code: 6sfk:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of P38 Alpha in Complex with Compound 81 (MCP42)


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 P38 Alpha in Complex with Compound 81 (MCP42) within 5.0Å range: probe atom residue distance (Å) B Occ A:F405 b:31.4 occ:1.00 F2 A:LB8405 0.0 31.4 1.0 C17 A:LB8405 1.3 31.0 1.0 F A:LB8405 2.1 30.6 1.0 F1 A:LB8405 2.2 29.4 1.0 C16 A:LB8405 2.4 23.7 1.0 C10 A:LB8405 2.7 27.3 1.0 N2 A:LB8405 2.8 26.3 1.0 C11 A:LB8405 3.0 31.4 1.0 C15 A:LB8405 3.3 34.9 1.0 CG1 A:VAL30 3.6 51.1 1.0 C8 A:LB8405 3.7 23.9 1.0 C12 A:LB8405 3.8 36.2 1.0 C14 A:LB8405 4.1 34.9 1.0 N1 A:LB8405 4.1 22.6 1.0 O A:LB8405 4.3 25.6 1.0 C13 A:LB8405 4.3 37.2 1.0 C7 A:LB8405 4.5 22.1 1.0 C9 A:LB8405 4.5 23.7 1.0 CD1 A:PHE169 4.6 41.9 1.0 CE1 A:PHE169 4.8 44.2 1.0 CB A:VAL30 4.8 48.4 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of P38 Alpha in Complex with Compound 81 (MCP42)


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 P38 Alpha in Complex with Compound 81 (MCP42) within 5.0Å range: probe atom residue distance (Å) B Occ A:F405 b:29.4 occ:1.00 F1 A:LB8405 0.0 29.4 1.0 C17 A:LB8405 1.4 31.0 1.0 F A:LB8405 2.1 30.6 1.0 F2 A:LB8405 2.2 31.4 1.0 C16 A:LB8405 2.4 23.7 1.0 O A:LB8405 3.0 25.6 1.0 C8 A:LB8405 3.3 23.9 1.0 N2 A:LB8405 3.4 26.3 1.0 C7 A:LB8405 3.5 22.1 1.0 CD1 A:PHE169 3.5 41.9 1.0 C11 A:LB8405 3.7 31.4 1.0 C10 A:LB8405 3.8 27.3 1.0 CB A:PHE169 4.1 36.8 1.0 CG A:PHE169 4.2 39.9 1.0 CD2 A:LEU167 4.2 27.2 1.0 CD1 A:LEU167 4.2 24.4 1.0 CE1 A:PHE169 4.3 44.2 1.0 C9 A:LB8405 4.4 23.7 1.0 N1 A:LB8405 4.5 22.6 1.0 C12 A:LB8405 4.7 36.2 1.0 N A:LB8405 4.9 21.2 1.0 CG A:LEU167 4.9 22.9 1.0 C15 A:LB8405 4.9 34.9 1.0 O A:HOH625 4.9 31.1 1.0 CA A:PHE169 5.0 31.6 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of P38 Alpha in Complex with Compound 81 (MCP42)


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 P38 Alpha in Complex with Compound 81 (MCP42) within 5.0Å range: probe atom residue distance (Å) B Occ A:F405 b:30.6 occ:1.00 F A:LB8405 0.0 30.6 1.0 C17 A:LB8405 1.3 31.0 1.0 F2 A:LB8405 2.1 31.4 1.0 F1 A:LB8405 2.1 29.4 1.0 C16 A:LB8405 2.3 23.7 1.0 O A:LB8405 2.7 25.6 1.0 C8 A:LB8405 3.0 23.9 1.0 C7 A:LB8405 3.1 22.1 1.0 CD1 A:PHE169 3.4 41.9 1.0 N2 A:LB8405 3.5 26.3 1.0 CE1 A:PHE169 3.6 44.2 1.0 CG2 A:VAL38 3.7 30.6 1.0 CG1 A:VAL38 3.8 28.0 1.0 CB A:VAL38 3.9 29.5 1.0 C10 A:LB8405 4.2 27.3 1.0 C9 A:LB8405 4.2 23.7 1.0 N A:LB8405 4.3 21.2 1.0 N1 A:LB8405 4.5 22.6 1.0 CG1 A:VAL30 4.5 51.1 1.0 O A:HOH625 4.6 31.1 1.0 CG A:PHE169 4.6 39.9 1.0 C11 A:LB8405 4.7 31.4 1.0 C15 A:LB8405 4.9 34.9 1.0 CZ A:PHE169 4.9 45.6 1.0

A.Chaikuad, C.H.Arrowsmith, A.M.Edwards, C.Bountra, S.Knapp, Structural Genomics Consortium (Sgc). Crystal Structure of P38 Alpha in Complex with Compound 81 (MCP42) To Be Published.