Atomistry » Fluorine » PDB 4e3n-4f9m » 4eh9
Atomistry »
  Fluorine »
    PDB 4e3n-4f9m »
      4eh9 »

Fluorine in PDB 4eh9: Human P38 Map Kinase in Complex with Np-F11 and RL87

Enzymatic activity of Human P38 Map Kinase in Complex with Np-F11 and RL87

All present enzymatic activity of Human P38 Map Kinase in Complex with Np-F11 and RL87:
2.7.11.24;

Protein crystallography data

The structure of Human P38 Map Kinase in Complex with Np-F11 and RL87, PDB code: 4eh9 was solved by B.Over, C.Gruetter, H.Waldmann, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.74 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 65.620, 74.920, 78.190, 90.00, 90.00, 90.00
R / Rfree (%) 22.9 / 28

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human P38 Map Kinase in Complex with Np-F11 and RL87 (pdb code 4eh9). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Human P38 Map Kinase in Complex with Np-F11 and RL87, PDB code: 4eh9:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4eh9

Go back to Fluorine Binding Sites List in 4eh9
Fluorine binding site 1 out of 3 in the Human P38 Map Kinase in Complex with Np-F11 and RL87


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human P38 Map Kinase in Complex with Np-F11 and RL87 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:53.2
occ:0.90
FAD A:0OQ402 0.0 53.2 0.9
CAZ A:0OQ402 1.4 52.3 0.9
FAC A:0OQ402 2.2 51.8 0.9
FAE A:0OQ402 2.3 53.9 0.9
CAS A:0OQ402 2.3 51.0 0.9
CAJ A:0OQ402 2.8 49.4 0.9
CAK A:0OQ402 3.5 50.7 0.9
CG A:MET78 3.6 33.1 1.0
SD A:MET78 3.9 35.7 1.0
CAH A:0OQ402 4.1 48.1 0.9
CB A:LEU74 4.2 26.9 1.0
CG1 A:VAL83 4.4 28.5 1.0
CAI A:0OQ402 4.6 48.4 0.9
O A:LEU74 4.6 27.1 1.0
C A:LEU74 4.7 27.2 1.0
CG2 A:ILE84 4.8 31.7 1.0
CB A:MET78 4.9 32.2 1.0
CAR A:0OQ402 4.9 48.1 0.9
CD2 A:LEU75 5.0 31.8 1.0

Fluorine binding site 2 out of 3 in 4eh9

Go back to Fluorine Binding Sites List in 4eh9
Fluorine binding site 2 out of 3 in the Human P38 Map Kinase in Complex with Np-F11 and RL87


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human P38 Map Kinase in Complex with Np-F11 and RL87 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:53.9
occ:0.90
FAE A:0OQ402 0.0 53.9 0.9
CAZ A:0OQ402 1.4 52.3 0.9
FAC A:0OQ402 2.2 51.8 0.9
FAD A:0OQ402 2.3 53.2 0.9
CAS A:0OQ402 2.3 51.0 0.9
N A:ASP168 3.0 43.6 1.0
CAJ A:0OQ402 3.0 49.4 0.9
CA A:ASP168 3.1 47.0 1.0
C A:LEU167 3.3 40.0 1.0
CG2 A:ILE84 3.4 31.7 1.0
CAK A:0OQ402 3.4 50.7 0.9
CB A:ASP168 3.5 47.5 1.0
O A:LEU167 3.6 38.9 1.0
CA A:LEU167 4.2 37.7 1.0
CAH A:0OQ402 4.3 48.1 0.9
O A:ILE166 4.3 31.8 1.0
C A:ASP168 4.5 48.7 1.0
CD2 A:LEU75 4.5 31.8 1.0
CG A:ASP168 4.5 50.2 1.0
CAI A:0OQ402 4.6 48.4 0.9
CG1 A:VAL83 4.8 28.5 1.0
C A:ILE166 4.9 32.4 1.0
CB A:ILE84 4.9 31.9 1.0
N A:LEU167 4.9 34.4 1.0
CE1 A:HIS148 4.9 31.0 1.0
O A:ASP168 4.9 48.5 1.0
OD1 A:ASP168 4.9 51.6 1.0
CAR A:0OQ402 5.0 48.1 0.9

Fluorine binding site 3 out of 3 in 4eh9

Go back to Fluorine Binding Sites List in 4eh9
Fluorine binding site 3 out of 3 in the Human P38 Map Kinase in Complex with Np-F11 and RL87


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human P38 Map Kinase in Complex with Np-F11 and RL87 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:51.8
occ:0.90
FAC A:0OQ402 0.0 51.8 0.9
CAZ A:0OQ402 1.3 52.3 0.9
FAE A:0OQ402 2.2 53.9 0.9
FAD A:0OQ402 2.2 53.2 0.9
CAS A:0OQ402 2.2 51.0 0.9
CAK A:0OQ402 2.7 50.7 0.9
CD2 A:LEU75 3.2 31.8 1.0
CB A:ASP168 3.4 47.5 1.0
CAJ A:0OQ402 3.5 49.4 0.9
CG A:LEU75 3.6 29.9 1.0
CA A:ASP168 3.9 47.0 1.0
CAI A:0OQ402 4.1 48.4 0.9
CB A:LEU74 4.1 26.9 1.0
CG2 A:ILE84 4.2 31.7 1.0
N A:LEU75 4.2 26.8 1.0
N A:ASP168 4.3 43.6 1.0
OE1 A:GLU71 4.4 42.1 1.0
CA A:LEU75 4.4 28.0 1.0
C A:LEU74 4.5 27.2 1.0
CG A:ASP168 4.5 50.2 1.0
CB A:LEU75 4.6 27.1 1.0
CAH A:0OQ402 4.7 48.1 0.9
CG A:MET78 4.7 33.1 1.0
CD1 A:LEU75 4.7 31.7 1.0
O A:LEU74 4.8 27.1 1.0
OD2 A:ASP168 4.9 54.3 1.0
CAR A:0OQ402 4.9 48.1 0.9
CA A:LEU74 5.0 27.0 1.0
O A:GLU71 5.0 27.8 1.0

Reference:

B.Over, S.Wetzel, C.Grutter, Y.Nakai, S.Renner, D.Rauh, H.Waldmann. Natural-Product-Derived Fragments For Fragment-Based Ligand Discovery. Nat Chem V. 5 21 2012.
ISSN: ISSN 1755-4349
PubMed: 23247173
DOI: 10.1038/NCHEM.1506
Page generated: Sun Dec 13 12:01:59 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy