Fluorine in PDB 8bzp: JNK3 (Mitogen-Activated Protein Kinase 10) in Complex with Compound 23 Bearing A C(SP3)F2BR Moiety

Enzymatic activity of JNK3 (Mitogen-Activated Protein Kinase 10) in Complex with Compound 23 Bearing A C(SP3)F2BR Moiety

All present enzymatic activity of JNK3 (Mitogen-Activated Protein Kinase 10) in Complex with Compound 23 Bearing A C(SP3)F2BR Moiety:
2.7.11.24;

Protein crystallography data

The structure of JNK3 (Mitogen-Activated Protein Kinase 10) in Complex with Compound 23 Bearing A C(SP3)F2BR Moiety, PDB code: 8bzp was solved by J.Stahlecker, S.Vaas, T.Stehle, F.M.Boeckler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.84 / 1.86
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 109.797, 155.376, 43.96, 90, 90, 90
R / Rfree (%) 18.9 / 21.6

Other elements in 8bzp:

The structure of JNK3 (Mitogen-Activated Protein Kinase 10) in Complex with Compound 23 Bearing A C(SP3)F2BR Moiety also contains other interesting chemical elements:

Bromine (Br) 2 atoms
Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the JNK3 (Mitogen-Activated Protein Kinase 10) in Complex with Compound 23 Bearing A C(SP3)F2BR Moiety (pdb code 8bzp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the JNK3 (Mitogen-Activated Protein Kinase 10) in Complex with Compound 23 Bearing A C(SP3)F2BR Moiety, PDB code: 8bzp:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 8bzp

Go back to Fluorine Binding Sites List in 8bzp
Fluorine binding site 1 out of 4 in the JNK3 (Mitogen-Activated Protein Kinase 10) in Complex with Compound 23 Bearing A C(SP3)F2BR Moiety


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of JNK3 (Mitogen-Activated Protein Kinase 10) in Complex with Compound 23 Bearing A C(SP3)F2BR Moiety within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:78.6
occ:0.50
 F1 A:SWM501 0.0 78.6 0.5
C2 A:SWM501 1.3 69.7 0.5
F2 A:SWM501 1.6 78.2 0.5
BR1 A:SWM501 1.7 90.8 0.5
C2 A:SWM501 1.8 68.3 0.5
F2 A:SWM501 2.1 74.2 0.5
C1 A:SWM501 2.3 61.5 0.5
C1 A:SWM501 2.6 60.7 0.5
O1 A:SWM501 2.6 61.2 0.5
BR1 A:SWM501 2.7 93.7 0.5
O1 A:SWM501 2.7 57.6 0.5
F1 A:SWM501 3.0 75.7 0.5
O A:SER72 3.1 76.6 1.0
CA A:GLY73 3.4 75.9 1.0
C A:SER72 3.4 75.8 1.0
N1 A:SWM501 3.6 55.9 0.5
N A:GLY73 3.6 76.5 1.0
N1 A:SWM501 3.9 56.0 0.5
C A:GLY73 4.3 74.1 1.0
O A:GLY76 4.4 57.6 1.0
CA A:SER72 4.4 65.7 1.0
N A:SER72 4.6 56.9 1.0
C3 A:SWM501 4.8 54.9 0.5
N A:ALA74 4.8 79.5 1.0
O A:GLY73 5.0 72.3 1.0
N A:GLY76 5.0 62.6 1.0
N A:GLN75 5.0 66.9 1.0

Fluorine binding site 2 out of 4 in 8bzp

Go back to Fluorine Binding Sites List in 8bzp
Fluorine binding site 2 out of 4 in the JNK3 (Mitogen-Activated Protein Kinase 10) in Complex with Compound 23 Bearing A C(SP3)F2BR Moiety


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of JNK3 (Mitogen-Activated Protein Kinase 10) in Complex with Compound 23 Bearing A C(SP3)F2BR Moiety within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:75.7
occ:0.50
 F1 A:SWM501 0.0 75.7 0.5
BR1 A:SWM501 1.2 93.7 0.5
C2 A:SWM501 1.3 68.3 0.5
C2 A:SWM501 1.8 69.7 0.5
F2 A:SWM501 2.1 78.2 0.5
C1 A:SWM501 2.3 61.5 0.5
N1 A:SWM501 2.3 55.9 0.5
C1 A:SWM501 2.3 60.7 0.5
F2 A:SWM501 2.3 74.2 0.5
N1 A:SWM501 2.6 56.0 0.5
BR1 A:SWM501 2.7 90.8 0.5
O A:HOH748 2.8 58.3 1.0
NZ A:LYS93 2.8 61.0 1.0
F1 A:SWM501 3.0 78.6 0.5
O1 A:SWM501 3.4 61.2 0.5
O1 A:SWM501 3.5 57.6 0.5
C3 A:SWM501 3.6 54.9 0.5
CE A:LYS93 3.9 56.7 1.0
CB A:GLN75 3.9 72.8 1.0
C3 A:SWM501 3.9 54.2 0.5
N2 A:SWM501 4.2 50.0 0.5
N2 A:SWM501 4.5 49.2 0.5
CD A:LYS93 4.7 47.0 1.0
O A:HOH735 4.9 58.0 1.0

Fluorine binding site 3 out of 4 in 8bzp

Go back to Fluorine Binding Sites List in 8bzp
Fluorine binding site 3 out of 4 in the JNK3 (Mitogen-Activated Protein Kinase 10) in Complex with Compound 23 Bearing A C(SP3)F2BR Moiety


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of JNK3 (Mitogen-Activated Protein Kinase 10) in Complex with Compound 23 Bearing A C(SP3)F2BR Moiety within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:74.2
occ:0.50
 F2 A:SWM501 0.0 74.2 0.5
BR1 A:SWM501 0.7 90.8 0.5
C2 A:SWM501 1.3 69.7 0.5
C2 A:SWM501 1.7 68.3 0.5
F1 A:SWM501 2.1 78.6 0.5
C1 A:SWM501 2.3 61.5 0.5
F1 A:SWM501 2.3 75.7 0.5
C1 A:SWM501 2.4 60.7 0.5
BR1 A:SWM501 2.7 93.7 0.5
F2 A:SWM501 2.8 78.2 0.5
N1 A:SWM501 2.8 55.9 0.5
O1 A:SWM501 3.1 57.6 0.5
N1 A:SWM501 3.1 56.0 0.5
O1 A:SWM501 3.3 61.2 0.5
NZ A:LYS93 3.4 61.0 1.0
CE A:LYS93 3.4 56.7 1.0
O A:GLY76 3.7 57.6 1.0
N A:GLY76 3.7 62.6 1.0
CB A:GLN75 3.9 72.8 1.0
C3 A:SWM501 4.0 54.9 0.5
C A:GLY76 4.0 59.1 1.0
CG2 A:VAL78 4.1 43.9 1.0
CA A:GLY76 4.2 57.0 1.0
CD A:LYS93 4.2 47.0 1.0
C3 A:SWM501 4.3 54.2 0.5
C A:GLN75 4.3 65.0 1.0
N A:GLY73 4.4 76.5 1.0
CA A:GLN75 4.5 66.0 1.0
CA A:GLY73 4.5 75.9 1.0
N A:GLN75 4.5 66.9 1.0
C A:SER72 4.6 75.8 1.0
O A:SER72 4.7 76.6 1.0
N2 A:SWM501 4.8 50.0 0.5
CG A:LYS93 4.8 38.5 1.0
C A:GLY73 4.8 74.1 1.0
N A:ILE77 4.9 48.6 1.0

Fluorine binding site 4 out of 4 in 8bzp

Go back to Fluorine Binding Sites List in 8bzp
Fluorine binding site 4 out of 4 in the JNK3 (Mitogen-Activated Protein Kinase 10) in Complex with Compound 23 Bearing A C(SP3)F2BR Moiety


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of JNK3 (Mitogen-Activated Protein Kinase 10) in Complex with Compound 23 Bearing A C(SP3)F2BR Moiety within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:78.2
occ:0.50
 F2 A:SWM501 0.0 78.2 0.5
C2 A:SWM501 1.3 68.3 0.5
C2 A:SWM501 1.5 69.7 0.5
F1 A:SWM501 1.6 78.6 0.5
BR1 A:SWM501 1.8 93.7 0.5
C1 A:SWM501 2.1 61.5 0.5
F1 A:SWM501 2.1 75.7 0.5
C1 A:SWM501 2.3 60.7 0.5
O1 A:SWM501 2.5 61.2 0.5
BR1 A:SWM501 2.7 90.8 0.5
F2 A:SWM501 2.8 74.2 0.5
O1 A:SWM501 2.8 57.6 0.5
N1 A:SWM501 3.1 55.9 0.5
N1 A:SWM501 3.4 56.0 0.5
O A:HOH748 4.1 58.3 1.0
C3 A:SWM501 4.4 54.9 0.5
O A:SER72 4.4 76.6 1.0
C3 A:SWM501 4.7 54.2 0.5
CA A:GLY73 4.7 75.9 1.0
OD1 A:ASN194 4.8 65.3 1.0
NZ A:LYS93 4.9 61.0 1.0
C A:SER72 4.9 75.8 1.0

Reference:

S.Vaas, M.O.Zimmermann, D.Schollmeyer, J.Stahlecker, M.U.Engelhardt, J.Rheinganz, B.Drotleff, M.Olfert, M.Lammerhofer, M.Kramer, T.Stehle, F.M.Boeckler. Principles and Applications of Cf 2 X Moieties As Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 37487500
DOI: 10.1021/ACS.JMEDCHEM.3C00634
Page generated: Fri Aug 2 16:59:59 2024

Last articles

Zn in 9J0N
Zn in 9J0O
Zn in 9J0P
Zn in 9FJX
Zn in 9EKB
Zn in 9C0F
Zn in 9CAH
Zn in 9CH0
Zn in 9CH3
Zn in 9CH1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy