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Chlorine 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:

Fluorine (F) 4 atoms
Bromine (Br) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was determined in the JNK3 (Mitogen-Activated Protein Kinase 10) in Complex with Compound 23 Bearing A C(SP3)F2BR Moiety, PDB code: 8bzp:

Chlorine binding site 1 out of 1 in 8bzp

Go back to Chlorine Binding Sites List in 8bzp
Chlorine binding site 1 out of 1 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 Chlorine with other atoms in the Cl 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
B:Cl511

b:36.6
occ:1.00
 O B:HOH620 3.1 38.8 1.0
N B:VAL350 3.1 34.2 1.0
O B:HOH693 3.2 36.6 1.0
O A:HOH627 3.2 34.9 1.0
N B:ASN243 3.6 26.9 1.0
CB B:SER349 3.7 31.5 1.0
CA B:SER349 3.7 35.5 1.0
CG2 B:VAL350 3.8 33.1 1.0
CA B:ASN243 3.8 28.5 1.0
C B:GLU242 3.8 27.2 1.0
CB B:GLU242 3.8 29.4 1.0
CB B:ASN243 3.8 25.8 1.0
CB B:VAL350 3.8 35.6 1.0
C B:SER349 3.9 33.5 1.0
CA B:VAL350 4.1 32.0 1.0
O B:GLU242 4.2 28.3 1.0
CB A:SER316 4.2 36.5 1.0
CA B:GLU242 4.4 27.9 1.0
ND1 B:HIS181 4.4 28.1 1.0
CE1 B:HIS181 4.6 28.7 1.0
OE1 B:GLU242 4.8 40.2 1.0
CG1 B:ILE246 4.8 26.9 1.0
OG B:SER349 4.8 34.9 1.0
O A:HOH610 4.9 50.8 1.0
O A:SER316 4.9 32.6 1.0
OG A:SER316 4.9 37.2 1.0
N B:ASP351 5.0 31.5 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: Thu Dec 28 03:07:31 2023

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