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Fluorine in PDB 2yfx: Structure of L1196M Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib

Enzymatic activity of Structure of L1196M Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib

All present enzymatic activity of Structure of L1196M Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib:
2.7.10.1;

Protein crystallography data

The structure of Structure of L1196M Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib, PDB code: 2yfx was solved by M.Mctigue, Y.Deng, W.Liu, A.Brooun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.04 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.721, 57.174, 105.253, 90.00, 90.00, 90.00
R / Rfree (%) 20.8 / 23.4

Other elements in 2yfx:

The structure of Structure of L1196M Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of L1196M Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib (pdb code 2yfx). 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 L1196M Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib, PDB code: 2yfx:

Fluorine binding site 1 out of 1 in 2yfx

Go back to Fluorine Binding Sites List in 2yfx
Fluorine binding site 1 out of 1 in the Structure of L1196M Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of L1196M Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F9000

b:32.5
occ:1.00
F A:VGH9000 0.0 32.5 1.0
C12 A:VGH9000 1.3 32.8 1.0
C2 A:VGH9000 2.4 31.7 1.0
C18 A:VGH9000 2.4 33.5 1.0
CL2 A:VGH9000 3.0 45.6 1.0
O A:ASN1254 3.3 17.9 1.0
N A:ASP1270 3.4 24.0 1.0
C A:ASN1254 3.4 16.5 1.0
C A:GLY1269 3.5 26.6 1.0
CA A:GLY1269 3.6 23.7 1.0
CB A:ASP1270 3.7 25.5 1.0
C3 A:VGH9000 3.7 30.5 1.0
CA A:ASN1254 3.7 18.1 1.0
CG A:LEU1256 3.7 20.2 1.0
C17 A:VGH9000 3.8 31.8 1.0
O A:ARG1253 4.0 19.5 1.0
CA A:ASP1270 4.0 22.6 1.0
CD2 A:LEU1256 4.1 21.3 1.0
CD1 A:LEU1256 4.1 24.1 1.0
N A:CYS1255 4.1 16.4 1.0
N A:GLY1269 4.1 19.0 1.0
O A:GLY1269 4.2 31.6 1.0
C13 A:VGH9000 4.2 30.7 1.0
C A:CYS1255 4.5 18.5 1.0
O A:CYS1255 4.6 19.1 1.0
CA A:CYS1255 4.6 17.1 1.0
CB A:ASN1254 4.7 16.4 1.0
N A:ASN1254 4.7 17.0 1.0
O A:HOH2147 4.8 38.6 1.0
C A:ARG1253 4.8 17.9 1.0
N A:LEU1256 5.0 15.9 1.0
CG A:ASP1270 5.0 29.2 1.0
OD1 A:ASN1254 5.0 19.8 1.0
CB A:LEU1256 5.0 18.2 1.0

Reference:

Q.Huang, T.W.Johnson, S.Bailey, A.Brooun, K.D.Bunker, B.J.Burke, M.R.Collins, A.S.Cook, J.J.Cui, K.N.Dack, J.G.Deal, Y.Deng, D.Dinh, L.D.Engstrom, M.He, J.Hoffman, R.L.Hoffman, P.S.Johnson, R.S.Kania, H.Lam, J.L.Lam, P.T.Le, Q.Li, L.Lingardo, W.Liu, M.W.Lu, M.Mctigue, C.L.Palmer, P.F.Richardson, N.W.Sach, H.Shen, T.Smeal, G.L.Smith, A.E.Stewart, S.Timofeevski, K.Tsaparikos, H.Wang, H.Zhu, J.Zhu, H.Y.Zou, M.P.Edwards. Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib. J.Med.Chem. V. 57 1170 2014.
ISSN: ISSN 0022-2623
PubMed: 24432909
DOI: 10.1021/JM401805H
Page generated: Wed Jul 31 16:51:34 2024

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