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Chlorine in PDB 7olv: Mertk Kinase Domain with Type 1.5 Inhibitor Containing A Di-Methyl, Cyano Pyrazole Group

Enzymatic activity of Mertk Kinase Domain with Type 1.5 Inhibitor Containing A Di-Methyl, Cyano Pyrazole Group

All present enzymatic activity of Mertk Kinase Domain with Type 1.5 Inhibitor Containing A Di-Methyl, Cyano Pyrazole Group:
2.7.10.1;

Protein crystallography data

The structure of Mertk Kinase Domain with Type 1.5 Inhibitor Containing A Di-Methyl, Cyano Pyrazole Group, PDB code: 7olv was solved by A.Pflug, M.Schimpl, W.Mccoull, J.W.M.Nissink, J.Winter-Holt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 65.02 / 2.13
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 91.379, 92.541, 71.387, 90, 90, 90
R / Rfree (%) 20.8 / 24.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Mertk Kinase Domain with Type 1.5 Inhibitor Containing A Di-Methyl, Cyano Pyrazole Group (pdb code 7olv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Mertk Kinase Domain with Type 1.5 Inhibitor Containing A Di-Methyl, Cyano Pyrazole Group, PDB code: 7olv:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7olv

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Chlorine binding site 1 out of 4 in the Mertk Kinase Domain with Type 1.5 Inhibitor Containing A Di-Methyl, Cyano Pyrazole Group


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mertk Kinase Domain with Type 1.5 Inhibitor Containing A Di-Methyl, Cyano Pyrazole Group within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl902

b:53.5
occ:1.00
 O A:HOH1009 3.0 47.9 1.0
N A:LYS820 3.4 51.2 1.0
CD A:PRO802 3.6 49.8 1.0
CG A:LYS820 3.7 61.0 1.0
CA A:TYR801 3.8 49.0 1.0
CA A:LEU819 3.8 52.1 1.0
CD2 A:LEU819 3.8 51.2 1.0
CD A:LYS820 3.9 67.6 1.0
N A:TYR801 4.0 47.6 1.0
CB A:LYS820 4.0 55.4 1.0
C A:LEU819 4.1 52.2 1.0
CG A:PRO802 4.1 52.2 1.0
CZ2 A:TRP791 4.1 42.6 1.0
CA A:LYS820 4.3 51.5 1.0
N A:PRO802 4.3 49.4 1.0
CE A:LYS820 4.4 70.0 1.0
CB A:LEU819 4.5 51.1 1.0
C A:TYR801 4.6 48.3 1.0
CD1 A:TYR801 4.6 50.6 1.0
O A:ARG818 4.6 58.0 1.0
CE2 A:TRP791 4.7 43.4 1.0
CG A:LEU819 4.7 49.9 1.0
NZ A:LYS820 4.8 70.9 1.0
CB A:TYR801 4.8 50.0 1.0
N A:LEU819 4.8 53.6 1.0
CH2 A:TRP791 4.8 43.1 1.0
NE1 A:TRP791 4.9 43.3 1.0
CG A:TYR801 4.9 49.5 1.0
O A:LYS820 5.0 49.1 1.0

Chlorine binding site 2 out of 4 in 7olv

Go back to Chlorine Binding Sites List in 7olv
Chlorine binding site 2 out of 4 in the Mertk Kinase Domain with Type 1.5 Inhibitor Containing A Di-Methyl, Cyano Pyrazole Group


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mertk Kinase Domain with Type 1.5 Inhibitor Containing A Di-Methyl, Cyano Pyrazole Group within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl903

b:59.1
occ:0.50
 NH2 A:ARG687 3.0 58.2 1.0
CA A:MET798 3.8 46.6 1.0
CZ A:ARG687 3.9 62.1 1.0
NH1 A:ARG687 3.9 60.5 1.0
CG A:MET798 3.9 53.1 1.0
O A:GLY797 4.0 50.9 1.0
N A:MET798 4.1 47.1 1.0
C A:GLY797 4.2 48.0 1.0
CD2 A:LEU684 4.4 42.6 1.0
CB A:MET798 4.4 50.4 1.0
O A:HOH1019 4.9 55.1 1.0
C A:MET798 4.9 45.8 1.0
N A:THR799 5.0 45.5 1.0

Chlorine binding site 3 out of 4 in 7olv

Go back to Chlorine Binding Sites List in 7olv
Chlorine binding site 3 out of 4 in the Mertk Kinase Domain with Type 1.5 Inhibitor Containing A Di-Methyl, Cyano Pyrazole Group


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Mertk Kinase Domain with Type 1.5 Inhibitor Containing A Di-Methyl, Cyano Pyrazole Group within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl904

b:72.5
occ:1.00
 N A:ARG651 3.3 48.5 1.0
CD A:ARG732 3.5 70.1 1.0
CE A:MET674 3.7 59.2 1.0
CG A:PRO672 3.9 44.8 1.0
CA A:ILE650 3.9 47.4 1.0
CB A:ARG651 3.9 49.7 1.0
NE A:ARG732 4.0 72.8 1.0
C A:ILE650 4.1 47.7 1.0
CG1 A:ILE650 4.1 50.3 1.0
CA A:ARG651 4.2 50.7 1.0
O A:VAL649 4.4 40.5 1.0
SG A:CYS738 4.5 53.5 1.0
CB A:PRO672 4.6 45.1 1.0
CB A:ILE650 4.6 49.1 1.0
CG A:ARG732 4.7 65.0 1.0
CD A:PRO672 4.7 44.4 1.0
N A:ILE650 4.9 45.5 1.0
O A:ARG651 4.9 56.1 1.0

Chlorine binding site 4 out of 4 in 7olv

Go back to Chlorine Binding Sites List in 7olv
Chlorine binding site 4 out of 4 in the Mertk Kinase Domain with Type 1.5 Inhibitor Containing A Di-Methyl, Cyano Pyrazole Group


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Mertk Kinase Domain with Type 1.5 Inhibitor Containing A Di-Methyl, Cyano Pyrazole Group within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl905

b:72.0
occ:1.00
 OD1 A:ASP733 3.2 67.0 1.0
CG A:ASP733 3.6 66.6 1.0
N A:ASP733 3.6 62.7 1.0
O A:PHE673 4.0 49.8 1.0
CB A:ARG732 4.0 61.2 1.0
OD2 A:ASP733 4.0 72.2 1.0
CA A:ARG732 4.0 58.3 1.0
CB A:ASP733 4.2 62.4 1.0
C A:ARG732 4.3 60.6 1.0
O A:HOH1004 4.3 51.0 1.0
CA A:ASP733 4.5 63.1 1.0
CD A:ARG732 4.5 70.1 1.0
CG A:ARG732 4.6 65.0 1.0
SD A:MET674 4.7 60.2 1.0
O A:HOH1010 4.7 39.5 1.0

Reference:

W.Mccoull, S.Boyd, M.R.Brown, M.Coen, O.Collingwood, N.L.Davies, A.Doherty, G.Fairley, K.Goldberg, E.Hardaker, G.He, E.J.Hennessy, P.Hopcroft, G.Hodgson, A.Jackson, X.Jiang, A.Karmokar, A.L.Laine, N.Lindsay, Y.Mao, R.Markandu, L.Mcmurray, N.Mclean, L.Mooney, H.Musgrove, J.W.M.Nissink, A.Pflug, V.P.Reddy, P.B.Rawlins, E.Rivers, M.Schimpl, G.F.Smith, S.Tentarelli, J.Travers, R.I.Troup, J.Walton, C.Wang, S.Wilkinson, B.Williamson, J.Winter-Holt, D.Yang, Y.Zheng, Q.Zhu, P.D.Smith. Optimization of An Imidazo[1,2-A]Pyridine Series to Afford Highly Selective Type I1/2 Dual Mer/Axl Kinase Inhibitors with in Vivo Efficacy J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
DOI: 10.1021/ACS.JMEDCHEM.1C00920
Page generated: Tue Jul 30 01:56:44 2024

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