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Fluorine in PDB 2xp2: Structure of the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (Pf-02341066)

Enzymatic activity of Structure of the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (Pf-02341066)

All present enzymatic activity of Structure of the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (Pf-02341066):
2.7.10.1;

Protein crystallography data

The structure of Structure of the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (Pf-02341066), PDB code: 2xp2 was solved by M.Mctigue, Y.Deng, W.Liu, A.Brooun, S.Timofeevski, T.Marrone, J.J.Cui, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.76 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.633, 57.086, 104.709, 90.00, 90.00, 90.00
R / Rfree (%) 20.7 / 25.2

Other elements in 2xp2:

The structure of Structure of the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (Pf-02341066) also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (Pf-02341066) (pdb code 2xp2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Structure of the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (Pf-02341066), PDB code: 2xp2:

Fluorine binding site 1 out of 1 in 2xp2

Go back to Fluorine Binding Sites List in 2xp2
Fluorine binding site 1 out of 1 in the Structure of the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (Pf-02341066)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (Pf-02341066) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F9000

b:43.0
occ:1.00
 F A:VGH9000 0.0 43.0 1.0
C12 A:VGH9000 1.3 45.1 1.0
C2 A:VGH9000 2.4 42.2 1.0
C18 A:VGH9000 2.4 45.0 1.0
CL2 A:VGH9000 3.0 59.1 1.0
O A:ASN1254 3.2 24.7 1.0
C A:ASN1254 3.4 25.9 1.0
N A:ASP1270 3.4 33.2 1.0
C A:GLY1269 3.5 34.5 1.0
CA A:GLY1269 3.5 31.4 1.0
CA A:ASN1254 3.7 26.9 1.0
CG A:LEU1256 3.7 26.7 1.0
C3 A:VGH9000 3.7 43.3 1.0
C17 A:VGH9000 3.8 43.0 1.0
CB A:ASP1270 3.8 35.3 1.0
CD1 A:LEU1256 3.9 29.5 1.0
CD2 A:LEU1256 4.0 29.2 1.0
O A:ARG1253 4.0 25.3 1.0
N A:GLY1269 4.1 26.2 1.0
N A:CYS1255 4.1 23.7 1.0
CA A:ASP1270 4.1 32.7 1.0
O A:GLY1269 4.2 39.5 1.0
C13 A:VGH9000 4.2 43.2 1.0
C A:CYS1255 4.5 26.1 1.0
CB A:ASN1254 4.6 25.4 1.0
CA A:CYS1255 4.6 25.7 1.0
O A:HOH2101 4.7 46.8 1.0
O A:CYS1255 4.7 25.4 1.0
N A:ASN1254 4.7 25.8 1.0
C A:ARG1253 4.8 26.3 1.0
N A:LEU1256 4.9 25.6 1.0
OD1 A:ASN1254 4.9 28.4 1.0
CB A:LEU1256 4.9 27.5 1.0

Reference:

J.J.Cui, M.Tran-Dube, H.Shen, M.Nambu, P.P.Kung, M.Pairish, L.Jia, J.Meng, L.Funk, I.Botrous, M.Mctigue, N.Grodsky, K.Ryan, E.Padrique, G.Alton, S.Timofeevski, S.Yamazaki, Q.Li, H.Zou, J.Christensen, B.Mroczkowski, S.Bender, R.S.Kania, M.P.Edwards. Structure Based Drug Design of Crizotinib (Pf-02341066), A Potent and Selective Dual Inhibitor of Mesenchymal-Epithelial Transition Factor (C-Met) Kinase and Anaplastic Lymphoma Kinase (Alk). J.Med.Chem V. 54 6342 2011.
ISSN: ISSN 0022-2623
PubMed: 21812414
DOI: 10.1021/JM2007613
Page generated: Wed Jul 31 16:40:30 2024

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