Chlorine in PDB 6d20: Crystal Structure of Tyrosine-Protein Kinase Receptor in Complex with 5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4(3H)-One and 5-{[2,4- Dichloro-5-(Pyridin-2-Yl)Benzene-1-Carbonyl]Amino}-N-(2-Hydroxy-2- Methylpropyl)-1-Phenyl-1H-Pyrazole-3-Carboxamide Inhibitors

Enzymatic activity of Crystal Structure of Tyrosine-Protein Kinase Receptor in Complex with 5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4(3H)-One and 5-{[2,4- Dichloro-5-(Pyridin-2-Yl)Benzene-1-Carbonyl]Amino}-N-(2-Hydroxy-2- Methylpropyl)-1-Phenyl-1H-Pyrazole-3-Carboxamide Inhibitors

All present enzymatic activity of Crystal Structure of Tyrosine-Protein Kinase Receptor in Complex with 5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4(3H)-One and 5-{[2,4- Dichloro-5-(Pyridin-2-Yl)Benzene-1-Carbonyl]Amino}-N-(2-Hydroxy-2- Methylpropyl)-1-Phenyl-1H-Pyrazole-3-Carboxamide Inhibitors:
2.7.10.1;

Protein crystallography data

The structure of Crystal Structure of Tyrosine-Protein Kinase Receptor in Complex with 5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4(3H)-One and 5-{[2,4- Dichloro-5-(Pyridin-2-Yl)Benzene-1-Carbonyl]Amino}-N-(2-Hydroxy-2- Methylpropyl)-1-Phenyl-1H-Pyrazole-3-Carboxamide Inhibitors, PDB code: 6d20 was solved by S.E.Greasley, E.Johnson, M.L.Kraus, C.N.Cronin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.47 / 1.94
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 113.940, 45.810, 79.490, 90.00, 127.04, 90.00
R / Rfree (%) 17 / 20.7

Other elements in 6d20:

The structure of Crystal Structure of Tyrosine-Protein Kinase Receptor in Complex with 5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4(3H)-One and 5-{[2,4- Dichloro-5-(Pyridin-2-Yl)Benzene-1-Carbonyl]Amino}-N-(2-Hydroxy-2- Methylpropyl)-1-Phenyl-1H-Pyrazole-3-Carboxamide Inhibitors also contains other interesting chemical elements:

Fluorine (F) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Tyrosine-Protein Kinase Receptor in Complex with 5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4(3H)-One and 5-{[2,4- Dichloro-5-(Pyridin-2-Yl)Benzene-1-Carbonyl]Amino}-N-(2-Hydroxy-2- Methylpropyl)-1-Phenyl-1H-Pyrazole-3-Carboxamide Inhibitors (pdb code 6d20). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Tyrosine-Protein Kinase Receptor in Complex with 5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4(3H)-One and 5-{[2,4- Dichloro-5-(Pyridin-2-Yl)Benzene-1-Carbonyl]Amino}-N-(2-Hydroxy-2- Methylpropyl)-1-Phenyl-1H-Pyrazole-3-Carboxamide Inhibitors, PDB code: 6d20:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6d20

Go back to Chlorine Binding Sites List in 6d20
Chlorine binding site 1 out of 2 in the Crystal Structure of Tyrosine-Protein Kinase Receptor in Complex with 5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4(3H)-One and 5-{[2,4- Dichloro-5-(Pyridin-2-Yl)Benzene-1-Carbonyl]Amino}-N-(2-Hydroxy-2- Methylpropyl)-1-Phenyl-1H-Pyrazole-3-Carboxamide Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Tyrosine-Protein Kinase Receptor in Complex with 5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4(3H)-One and 5-{[2,4- Dichloro-5-(Pyridin-2-Yl)Benzene-1-Carbonyl]Amino}-N-(2-Hydroxy-2- Methylpropyl)-1-Phenyl-1H-Pyrazole-3-Carboxamide Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl802

b:17.4
occ:1.00
CL1 A:FQG802 0.0 17.4 1.0
C5 A:FQG802 1.7 18.2 1.0
C4 A:FQG802 2.7 18.5 1.0
C6 A:FQG802 2.7 17.6 1.0
H10 A:FQG802 2.8 17.7 1.0
O A:HIS648 3.1 13.7 1.0
C2 A:FQG802 3.1 18.8 1.0
O2 A:FQG802 3.1 19.1 1.0
O A:HOH981 3.2 14.9 1.0
CA A:GLY485 3.5 15.7 1.0
NE2 A:HIS648 3.6 16.1 1.0
CE1 A:HIS648 3.6 16.3 1.0
CD2 A:HIS648 3.6 16.9 1.0
CE1 A:PHE646 3.7 22.8 1.0
CG A:HIS648 3.7 16.7 1.0
ND1 A:HIS648 3.7 17.1 1.0
N A:GLY485 3.7 16.7 1.0
CA A:HIS648 3.8 13.6 1.0
C A:HIS648 3.9 16.6 1.0
CZ A:PHE646 3.9 22.2 1.0
C3 A:FQG802 4.0 17.3 1.0
C7 A:FQG802 4.0 18.0 1.0
C A:GLY485 4.1 18.1 1.0
N2 A:FQG802 4.1 18.1 1.0
N A:LEU486 4.2 14.7 1.0
O A:HOH998 4.2 25.2 1.0
CB A:HIS648 4.4 13.9 1.0
H21 A:FQG802 4.5 19.1 1.0
C8 A:FQG802 4.5 14.6 1.0
O A:VAL647 4.8 18.4 1.0
H9 A:FQG802 4.9 17.6 1.0
CD1 A:PHE646 4.9 21.8 1.0
O A:HOH915 4.9 12.0 1.0
H11 A:FQG802 4.9 19.9 1.0

Chlorine binding site 2 out of 2 in 6d20

Go back to Chlorine Binding Sites List in 6d20
Chlorine binding site 2 out of 2 in the Crystal Structure of Tyrosine-Protein Kinase Receptor in Complex with 5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4(3H)-One and 5-{[2,4- Dichloro-5-(Pyridin-2-Yl)Benzene-1-Carbonyl]Amino}-N-(2-Hydroxy-2- Methylpropyl)-1-Phenyl-1H-Pyrazole-3-Carboxamide Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Tyrosine-Protein Kinase Receptor in Complex with 5-(4-Fluorophenyl)Thieno[2,3-D]Pyrimidin-4(3H)-One and 5-{[2,4- Dichloro-5-(Pyridin-2-Yl)Benzene-1-Carbonyl]Amino}-N-(2-Hydroxy-2- Methylpropyl)-1-Phenyl-1H-Pyrazole-3-Carboxamide Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl802

b:19.5
occ:1.00
CL2 A:FQG802 0.0 19.5 1.0
C3 A:FQG802 1.7 17.3 1.0
C4 A:FQG802 2.6 18.5 1.0
H8 A:FQG802 2.7 15.6 1.0
H10 A:FQG802 2.7 17.7 1.0
C8 A:FQG802 2.7 14.6 1.0
C13 A:FQG802 3.1 17.2 1.0
C9 A:FQG802 3.1 17.4 1.0
O A:ILE666 3.8 16.4 1.0
CD1 A:ILE572 3.8 15.7 1.0
CG2 A:ILE666 3.8 12.1 1.0
C5 A:FQG802 3.9 18.2 1.0
C7 A:FQG802 4.0 18.0 1.0
CG2 A:ILE572 4.1 14.8 1.0
CD1 A:LEU641 4.2 14.8 1.0
C A:ILE666 4.2 17.1 1.0
N3 A:FQG802 4.2 16.2 1.0
C12 A:FQG802 4.3 18.1 1.0
CA A:GLY667 4.4 15.1 1.0
CB A:ILE666 4.4 13.3 1.0
C6 A:FQG802 4.5 17.6 1.0
N A:GLY667 4.5 14.8 1.0
CD2 A:LEU641 4.5 15.4 1.0
CD1 A:LEU567 4.6 24.2 1.0
O A:HOH915 4.6 12.0 1.0
H4 A:FQG802 4.7 18.7 1.0
CG1 A:ILE572 4.8 15.0 1.0
CD2 A:HIS648 4.9 16.9 1.0
H9 A:FQG802 4.9 17.6 1.0
CG A:LEU641 4.9 14.6 1.0
NE2 A:HIS648 5.0 16.1 1.0
CB A:ILE572 5.0 15.4 1.0
CA A:ILE666 5.0 11.2 1.0

Reference:

S.K.Bagal, K.Omoto, D.C.Blakemore, P.J.Bungay, J.G.Bilsland, P.J.Clarke, M.S.Corbett, C.N.Cronin, J.J.Cui, R.Dias, N.J.Flanagan, S.E.Greasley, R.Grimley, E.Johnson, D.Fengas, L.Kitching, M.L.Kraus, I.Mcalpine, A.Nagata, G.J.Waldron, J.S.Warmus. Discovery of Allosteric, Potent, Subtype Selective, and Peripherally Restricted Trka Kinase Inhibitors. J. Med. Chem. V. 62 247 2019.
ISSN: ISSN 1520-4804
PubMed: 29672039
DOI: 10.1021/ACS.JMEDCHEM.8B00280
Page generated: Sat Dec 12 12:51:59 2020

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