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Fluorine in PDB 3flq: P38 Kinase Crystal Structure in Complex with 6-(2,4-Difluoro-Phenoxy)- 2-((S)-2-Methanesulfonyl-1-Methyl-Ethylamino)-8-Methyl-8H-Pyrido[2,3- D]Pyrimidin

Enzymatic activity of P38 Kinase Crystal Structure in Complex with 6-(2,4-Difluoro-Phenoxy)- 2-((S)-2-Methanesulfonyl-1-Methyl-Ethylamino)-8-Methyl-8H-Pyrido[2,3- D]Pyrimidin

All present enzymatic activity of P38 Kinase Crystal Structure in Complex with 6-(2,4-Difluoro-Phenoxy)- 2-((S)-2-Methanesulfonyl-1-Methyl-Ethylamino)-8-Methyl-8H-Pyrido[2,3- D]Pyrimidin:
2.7.11.24;

Protein crystallography data

The structure of P38 Kinase Crystal Structure in Complex with 6-(2,4-Difluoro-Phenoxy)- 2-((S)-2-Methanesulfonyl-1-Methyl-Ethylamino)-8-Methyl-8H-Pyrido[2,3- D]Pyrimidin, PDB code: 3flq was solved by A.Kuglstatter, M.Knapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.93 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 45.252, 85.869, 126.137, 90.00, 90.00, 90.00
R / Rfree (%) 23.5 / 27.5

Fluorine Binding Sites:

The binding sites of Fluorine atom in the P38 Kinase Crystal Structure in Complex with 6-(2,4-Difluoro-Phenoxy)- 2-((S)-2-Methanesulfonyl-1-Methyl-Ethylamino)-8-Methyl-8H-Pyrido[2,3- D]Pyrimidin (pdb code 3flq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the P38 Kinase Crystal Structure in Complex with 6-(2,4-Difluoro-Phenoxy)- 2-((S)-2-Methanesulfonyl-1-Methyl-Ethylamino)-8-Methyl-8H-Pyrido[2,3- D]Pyrimidin, PDB code: 3flq:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3flq

Go back to Fluorine Binding Sites List in 3flq
Fluorine binding site 1 out of 2 in the P38 Kinase Crystal Structure in Complex with 6-(2,4-Difluoro-Phenoxy)- 2-((S)-2-Methanesulfonyl-1-Methyl-Ethylamino)-8-Methyl-8H-Pyrido[2,3- D]Pyrimidin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of P38 Kinase Crystal Structure in Complex with 6-(2,4-Difluoro-Phenoxy)- 2-((S)-2-Methanesulfonyl-1-Methyl-Ethylamino)-8-Methyl-8H-Pyrido[2,3- D]Pyrimidin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F361

b:43.4
occ:1.00
F29 A:891361 0.0 43.4 1.0
C25 A:891361 1.3 43.5 1.0
C26 A:891361 2.4 43.0 1.0
C24 A:891361 2.4 43.8 1.0
CB A:LEU104 3.3 32.8 1.0
CD1 A:LEU86 3.3 32.2 1.0
N A:VAL105 3.5 31.5 1.0
C A:VAL105 3.5 31.5 1.0
O A:VAL105 3.5 31.8 1.0
C A:LEU104 3.6 32.0 1.0
CB A:THR106 3.6 32.1 1.0
C27 A:891361 3.6 44.2 1.0
C23 A:891361 3.6 43.9 1.0
N A:THR106 3.7 31.9 1.0
CA A:VAL105 3.9 31.6 1.0
O A:LEU104 3.9 31.6 1.0
CA A:LEU104 4.0 32.5 1.0
CG2 A:THR106 4.0 29.7 1.0
CD1 A:LEU75 4.0 30.4 1.0
C21 A:891361 4.1 44.9 1.0
CA A:THR106 4.2 31.6 1.0
CG A:LEU104 4.5 32.4 1.0
OG1 A:THR106 4.6 29.2 1.0
F28 A:891361 4.7 43.1 1.0
CD1 A:LEU104 4.8 33.5 1.0
CG A:LEU86 4.8 32.8 1.0
O A:GLY85 4.9 34.0 1.0
CD1 A:ILE84 5.0 35.6 1.0

Fluorine binding site 2 out of 2 in 3flq

Go back to Fluorine Binding Sites List in 3flq
Fluorine binding site 2 out of 2 in the P38 Kinase Crystal Structure in Complex with 6-(2,4-Difluoro-Phenoxy)- 2-((S)-2-Methanesulfonyl-1-Methyl-Ethylamino)-8-Methyl-8H-Pyrido[2,3- D]Pyrimidin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of P38 Kinase Crystal Structure in Complex with 6-(2,4-Difluoro-Phenoxy)- 2-((S)-2-Methanesulfonyl-1-Methyl-Ethylamino)-8-Methyl-8H-Pyrido[2,3- D]Pyrimidin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F361

b:43.1
occ:1.00
F28 A:891361 0.0 43.1 1.0
C27 A:891361 1.3 44.2 1.0
C26 A:891361 2.4 43.0 1.0
C21 A:891361 2.4 44.9 1.0
O20 A:891361 2.8 46.8 1.0
C10 A:891361 3.0 47.7 1.0
C11 A:891361 3.2 48.0 1.0
CB A:LYS53 3.4 37.1 1.0
N A:LYS53 3.5 36.4 1.0
CG1 A:VAL38 3.6 43.5 1.0
C25 A:891361 3.6 43.5 1.0
C23 A:891361 3.6 43.9 1.0
CB A:ALA51 3.7 34.2 1.0
O A:ALA51 3.7 33.5 1.0
C A:ALA51 3.7 34.2 1.0
C A:VAL52 3.9 35.9 1.0
C9 A:891361 3.9 48.0 1.0
CA A:LYS53 4.0 37.0 1.0
N A:VAL52 4.0 34.6 1.0
C24 A:891361 4.1 43.8 1.0
CG2 A:VAL38 4.1 44.2 1.0
C13 A:891361 4.2 47.9 1.0
CG2 A:THR106 4.3 29.7 1.0
CA A:VAL52 4.3 35.1 1.0
CA A:ALA51 4.3 34.3 1.0
O A:LEU104 4.3 31.6 1.0
O18 A:891361 4.4 47.7 1.0
O A:VAL52 4.4 36.1 1.0
CG A:LYS53 4.4 37.1 1.0
CD A:LYS53 4.5 38.4 1.0
CB A:VAL38 4.5 43.9 1.0
F29 A:891361 4.7 43.4 1.0
N8 A:891361 4.7 48.0 1.0
C12 A:891361 4.8 47.4 1.0
C14 A:891361 4.9 47.5 1.0

Reference:

M.Soth, A.Kuglstatter, D.Goldstein. The Discovery of Pamapimod, R1503 and R1487 As Orally Bioavailable and Highly Selective Inhibitors of P38 Map Kinase To Be Published.
Page generated: Sun Dec 13 11:46:08 2020

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