Atomistry » Fluorine » PDB 3g72-3gwv » 3gfe
Atomistry »
  Fluorine »
    PDB 3g72-3gwv »
      3gfe »

Fluorine in PDB 3gfe: Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridinone Inhibitor

Enzymatic activity of Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridinone Inhibitor

All present enzymatic activity of Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridinone Inhibitor:
2.7.11.24;

Protein crystallography data

The structure of Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridinone Inhibitor, PDB code: 3gfe was solved by C.Mohr, S.Jordan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.85 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 45.419, 87.708, 122.332, 90.00, 90.00, 90.00
R / Rfree (%) 21.6 / 25

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridinone Inhibitor (pdb code 3gfe). 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 P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridinone Inhibitor, PDB code: 3gfe:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3gfe

Go back to Fluorine Binding Sites List in 3gfe
Fluorine binding site 1 out of 2 in the Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridinone 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 P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F361

b:24.5
occ:1.00
F2 A:P37361 0.0 24.5 1.0
C8 A:P37361 1.3 23.2 1.0
C7 A:P37361 2.3 24.0 1.0
C9 A:P37361 2.4 23.7 1.0
O A:GLY110 3.1 19.3 1.0
CA A:ALA111 3.5 21.4 1.0
C A:GLY110 3.6 19.5 1.0
C6 A:P37361 3.6 23.1 1.0
C10 A:P37361 3.7 22.6 1.0
N A:ALA111 3.8 20.3 1.0
C11 A:P37361 4.1 20.9 1.0
O A:MET109 4.3 16.3 1.0
C A:ALA111 4.3 22.6 1.0
N A:ASP112 4.6 23.9 1.0
O A:HOH382 4.6 17.8 1.0
CB A:ALA111 4.6 21.1 1.0
OD1 A:ASN115 4.7 43.6 1.0
CA A:GLY110 4.7 18.3 1.0
F1 A:P37361 4.7 25.9 1.0
C A:MET109 5.0 16.8 1.0

Fluorine binding site 2 out of 2 in 3gfe

Go back to Fluorine Binding Sites List in 3gfe
Fluorine binding site 2 out of 2 in the Crystal Structure of P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridinone 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 P38A Mitogen-Activated Protein Kinase in Complex with A Pyrazolopyridinone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F361

b:25.9
occ:1.00
F1 A:P37361 0.0 25.9 1.0
C6 A:P37361 1.3 23.1 1.0
C7 A:P37361 2.4 24.0 1.0
C11 A:P37361 2.4 20.9 1.0
N2 A:P37361 2.7 20.0 1.0
C12 A:P37361 3.2 18.3 1.0
N3 A:P37361 3.3 18.4 1.0
CB A:ALA157 3.4 16.9 1.0
C8 A:P37361 3.6 23.2 1.0
C10 A:P37361 3.7 22.6 1.0
N4 A:P37361 3.7 18.4 1.0
C18 A:P37361 3.7 18.3 1.0
CB A:MET109 3.9 17.0 1.0
CD1 A:LEU167 3.9 18.8 1.0
C13 A:P37361 4.0 18.3 1.0
C14 A:P37361 4.0 18.0 1.0
C9 A:P37361 4.1 23.7 1.0
CA A:ALA157 4.5 17.2 1.0
CG A:MET109 4.6 18.5 1.0
O A:ALA111 4.7 22.4 1.0
F2 A:P37361 4.7 24.5 1.0
O A:MET109 4.8 16.3 1.0
CA A:MET109 4.8 16.5 1.0
C15 A:P37361 4.8 19.2 1.0
CG A:LEU167 4.9 17.9 1.0
C A:ALA111 4.9 22.6 1.0
C A:MET109 4.9 16.8 1.0

Reference:

R.P.Wurz, L.H.Pettus, S.Xu, B.Henkle, L.Sherman, M.Plant, K.Miner, H.Mcbride, L.M.Wong, C.J.Saris, M.R.Lee, S.Chmait, C.Mohr, F.Hsieh, A.S.Tasker. Part 1: Structure-Activity Relationship (Sar) Investigations of Fused Pyrazoles As Potent, Selective and Orally Available Inhibitors of P38ALPHA Mitogen-Activated Protein Kinase. Bioorg.Med.Chem.Lett. V. 19 4724 2009.
ISSN: ISSN 0960-894X
PubMed: 19574047
DOI: 10.1016/J.BMCL.2009.06.058
Page generated: Wed Jul 31 18:52:25 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy