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Chlorine in PDB 4pmp: The Structure of Trka Kinase Bound to the Inhibitor 1-Cyclopropyl-1- [3-(1,3-Thiazol-2-Yl)Benzyl]-3-[4-(Trifluoromethoxy)Phenyl]Urea

Enzymatic activity of The Structure of Trka Kinase Bound to the Inhibitor 1-Cyclopropyl-1- [3-(1,3-Thiazol-2-Yl)Benzyl]-3-[4-(Trifluoromethoxy)Phenyl]Urea

All present enzymatic activity of The Structure of Trka Kinase Bound to the Inhibitor 1-Cyclopropyl-1- [3-(1,3-Thiazol-2-Yl)Benzyl]-3-[4-(Trifluoromethoxy)Phenyl]Urea:
2.7.10.1;

Protein crystallography data

The structure of The Structure of Trka Kinase Bound to the Inhibitor 1-Cyclopropyl-1- [3-(1,3-Thiazol-2-Yl)Benzyl]-3-[4-(Trifluoromethoxy)Phenyl]Urea, PDB code: 4pmp was solved by H.P.Su, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 23.86 / 1.80
Space group P 64
Cell size a, b, c (Å), α, β, γ (°) 75.543, 75.543, 112.508, 90.00, 90.00, 120.00
R / Rfree (%) 16.5 / 18.5

Other elements in 4pmp:

The structure of The Structure of Trka Kinase Bound to the Inhibitor 1-Cyclopropyl-1- [3-(1,3-Thiazol-2-Yl)Benzyl]-3-[4-(Trifluoromethoxy)Phenyl]Urea also contains other interesting chemical elements:

Fluorine (F) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Structure of Trka Kinase Bound to the Inhibitor 1-Cyclopropyl-1- [3-(1,3-Thiazol-2-Yl)Benzyl]-3-[4-(Trifluoromethoxy)Phenyl]Urea (pdb code 4pmp). 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 The Structure of Trka Kinase Bound to the Inhibitor 1-Cyclopropyl-1- [3-(1,3-Thiazol-2-Yl)Benzyl]-3-[4-(Trifluoromethoxy)Phenyl]Urea, PDB code: 4pmp:

Chlorine binding site 1 out of 1 in 4pmp

Go back to Chlorine Binding Sites List in 4pmp
Chlorine binding site 1 out of 1 in the The Structure of Trka Kinase Bound to the Inhibitor 1-Cyclopropyl-1- [3-(1,3-Thiazol-2-Yl)Benzyl]-3-[4-(Trifluoromethoxy)Phenyl]Urea


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Structure of Trka Kinase Bound to the Inhibitor 1-Cyclopropyl-1- [3-(1,3-Thiazol-2-Yl)Benzyl]-3-[4-(Trifluoromethoxy)Phenyl]Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl802

b:16.0
occ:0.50
 O A:HOH929 3.1 23.2 1.0
NH1 A:ARG761 3.4 16.5 1.0
CB A:ALA758 3.6 13.8 1.0
CA A:ALA758 3.7 13.8 1.0
CD A:ARG761 3.7 15.8 1.0
O A:HOH957 4.1 38.9 0.5
N A:ALA758 4.3 14.1 1.0
CZ A:ARG761 4.4 24.2 1.0
NE A:ARG761 4.6 15.2 1.0
CG A:ARG761 4.9 16.6 1.0
CB A:ARG761 4.9 12.2 1.0
C A:TYR757 5.0 15.3 1.0

Reference:

S.J.Stachel, J.M.Sanders, D.A.Henze, M.T.Rudd, H.P.Su, Y.Li, K.K.Nanda, M.S.Egbertson, P.J.Manley, K.L.Jones, E.J.Brnardic, A.Green, J.A.Grobler, B.Hanney, M.Leitl, M.T.Lai, V.Munshi, D.Murphy, K.Rickert, D.Riley, A.Krasowska-Zoladek, C.Daley, P.Zuck, S.A.Kane, M.T.Bilodeau. Maximizing Diversity From A Kinase Screen: Identification of Novel and Selective Pan-Trk Inhibitors For Chronic Pain. J.Med.Chem. V. 57 5800 2014.
ISSN: ISSN 0022-2623
PubMed: 24914455
DOI: 10.1021/JM5006429
Page generated: Fri Jul 26 00:06:22 2024

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