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Fluorine in PDB 1m7q: Crystal Structure of P38 Map Kinase in Complex with A Dihydroquinazolinone Inhibitor

Protein crystallography data

The structure of Crystal Structure of P38 Map Kinase in Complex with A Dihydroquinazolinone Inhibitor, PDB code: 1m7q was solved by J.E.Stelmach, L.Liu, S.B.Patel, J.V.Pivnichny, G.Scapin, S.Singh, C.E.C.A.Hop, Z.Wang, P.M.Cameron, E.A.Nichols, S.J.O'keefe, E.A.O'neill, D.M.Schmatz, C.D.Schwartz, C.M.Thompson, D.M.Zaller, J.B.Doherty, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.00 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 45.516, 87.163, 124.939, 90.00, 90.00, 90.00
R / Rfree (%) 21.7 / 25.4

Other elements in 1m7q:

The structure of Crystal Structure of P38 Map Kinase in Complex with A Dihydroquinazolinone Inhibitor also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of P38 Map Kinase in Complex with A Dihydroquinazolinone Inhibitor (pdb code 1m7q). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of P38 Map Kinase in Complex with A Dihydroquinazolinone Inhibitor, PDB code: 1m7q:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 1m7q

Go back to Fluorine Binding Sites List in 1m7q
Fluorine binding site 1 out of 2 in the Crystal Structure of P38 Map Kinase in Complex with A Dihydroquinazolinone Inhibitor


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 Map Kinase in Complex with A Dihydroquinazolinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:49.6
occ:1.00
F36 A:DQO501 0.0 49.6 1.0
C24 A:DQO501 1.4 52.3 1.0
C23 A:DQO501 2.3 52.8 1.0
C10 A:DQO501 2.5 54.0 1.0
C2 A:DQO501 3.0 55.5 1.0
C1 A:DQO501 3.5 53.6 1.0
CB A:ALA51 3.5 39.2 1.0
C14 A:DQO501 3.6 52.7 1.0
C22 A:DQO501 3.6 54.4 1.0
O A:ALA51 3.6 42.1 1.0
CB A:LYS53 3.7 44.4 1.0
C20 A:DQO501 3.7 53.8 1.0
CG2 A:VAL38 3.8 48.4 1.0
CG1 A:VAL38 3.8 45.5 1.0
C A:ALA51 3.8 41.0 1.0
C3 A:DQO501 3.9 58.4 1.0
CG2 A:THR106 4.0 33.7 1.0
N A:LYS53 4.0 43.2 1.0
C21 A:DQO501 4.2 54.7 1.0
CA A:ALA51 4.3 40.3 1.0
N A:VAL52 4.3 40.7 1.0
C A:VAL52 4.4 42.0 1.0
CA A:LYS53 4.4 44.2 1.0
CB A:VAL38 4.5 49.0 1.0
CD A:LYS53 4.6 46.3 1.0
C6 A:DQO501 4.6 54.5 1.0
CG A:LYS53 4.7 44.5 1.0
CA A:VAL52 4.7 41.2 1.0
F37 A:DQO501 4.7 55.3 1.0
N13 A:DQO501 4.8 50.2 1.0
O A:LEU104 4.8 38.1 1.0
C4 A:DQO501 4.9 59.4 1.0
O A:VAL52 4.9 43.5 1.0

Fluorine binding site 2 out of 2 in 1m7q

Go back to Fluorine Binding Sites List in 1m7q
Fluorine binding site 2 out of 2 in the Crystal Structure of P38 Map Kinase in Complex with A Dihydroquinazolinone Inhibitor


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 Map Kinase in Complex with A Dihydroquinazolinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:55.3
occ:1.00
F37 A:DQO501 0.0 55.3 1.0
C22 A:DQO501 1.3 54.4 1.0
C23 A:DQO501 2.4 52.8 1.0
C21 A:DQO501 2.4 54.7 1.0
CB A:LEU104 3.2 31.0 1.0
CD1 A:LEU75 3.6 35.4 1.0
C24 A:DQO501 3.7 52.3 1.0
C20 A:DQO501 3.7 53.8 1.0
C A:LEU104 4.0 35.5 1.0
O A:LEU104 4.0 38.1 1.0
CD1 A:LEU86 4.1 35.7 1.0
CA A:LEU104 4.2 33.8 1.0
CD1 A:LEU104 4.2 26.2 1.0
C10 A:DQO501 4.2 54.0 1.0
CB A:THR106 4.2 37.1 1.0
CG A:LEU104 4.2 28.7 1.0
CG2 A:THR106 4.4 33.7 1.0
CD2 A:LEU75 4.4 35.2 1.0
N A:VAL105 4.4 35.0 1.0
CG A:LEU75 4.6 34.6 1.0
C A:VAL105 4.7 35.6 1.0
F36 A:DQO501 4.7 49.6 1.0
O A:VAL105 4.8 34.7 1.0
N A:THR106 4.9 35.9 1.0
CB A:LYS53 4.9 44.4 1.0
CD A:LYS53 4.9 46.3 1.0
CD2 A:LEU104 4.9 27.0 1.0

Reference:

J.E.Stelmach, L.Liu, S.B.Patel, J.V.Pivnichny, G.Scapin, S.Singh, C.E.Hop, Z.Wang, J.R.Strauss, P.M.Cameron, E.A.Nichols, S.J.O'keefe, E.A.O'neill, D.M.Schmatz, C.D.Schwartz, C.M.Thompson, D.M.Zaller, J.B.Doherty. Design and Synthesis of Potent, Orally Bioavailable Dihydroquinazolinone Inhibitors of P38 Map Kinase. Bioorg.Med.Chem.Lett. V. 13 277 2003.
ISSN: ISSN 0960-894X
PubMed: 12482439
DOI: 10.1016/S0960-894X(02)00752-7
Page generated: Sun Dec 13 11:30:54 2020

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