Fluorine in PDB 3qri: The Crystal Structure of Human ABL1 Kinase Domain in Complex with Dcc- 2036

All present enzymatic activity of The Crystal Structure of Human ABL1 Kinase Domain in Complex with Dcc- 2036:
2.7.10.2;

The structure of The Crystal Structure of Human ABL1 Kinase Domain in Complex with Dcc- 2036, PDB code: 3qri was solved by W.W.Chan, S.C.Wise, M.D.Kaufman, Y.M.Ahn, C.L.Ensinger, T.Haack, M.M.Hood, J.Jones, J.W.Lord, W.P.Lu, D.Miller, W.C.Patt, B.D.Smith, P.A.Petillo, T.J.Rutkoski, H.Telikepalli, L.Vogeti, T.Yao, L.Chun, R.Clark, P.Evangelista, L.C.Gavrilescu, K.Lazarides, V.M.Zaleskas, L.J.Stewart, R.A.Van Etten, D.L.Flynn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.08 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	60.260, 59.700, 79.430, 90.00, 108.71, 90.00
R / Rfree (%)	21.3 / 27.2

The structure of The Crystal Structure of Human ABL1 Kinase Domain in Complex with Dcc- 2036 also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Fluorine atom in the The Crystal Structure of Human ABL1 Kinase Domain in Complex with Dcc- 2036 (pdb code 3qri). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the The Crystal Structure of Human ABL1 Kinase Domain in Complex with Dcc- 2036, PDB code: 3qri:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the The Crystal Structure of Human ABL1 Kinase Domain in Complex with Dcc- 2036


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Crystal Structure of Human ABL1 Kinase Domain in Complex with Dcc- 2036 within 5.0Å range: probe atom residue distance (Å) B Occ A:F500 b:32.6 occ:1.00 F68 A:919500 0.0 32.6 1.0 C38 A:919500 1.3 30.6 1.0 C37 A:919500 2.3 30.8 1.0 C39 A:919500 2.4 30.2 1.0 N60 A:919500 2.8 28.9 1.0 OE2 A:GLU286 3.3 30.8 1.0 CD A:LYS271 3.5 37.4 1.0 CB A:LYS271 3.6 38.9 1.0 C36 A:919500 3.6 30.6 1.0 CG2 A:ILE313 3.6 33.2 1.0 C34 A:919500 3.6 30.8 1.0 O A:HOH41 3.8 32.6 1.0 C58 A:919500 4.0 28.5 1.0 CG2 A:THR315 4.1 31.3 1.0 C35 A:919500 4.1 30.8 1.0 CG A:LYS271 4.1 38.4 1.0 SD A:MET290 4.2 31.6 1.0 CD A:GLU286 4.2 31.2 1.0 CB A:ILE313 4.3 34.2 1.0 CE A:MET290 4.3 31.2 1.0 O65 A:919500 4.7 30.8 1.0 N56 A:919500 4.7 27.3 1.0 OE1 A:GLU286 4.8 31.2 1.0 CD1 A:ILE313 4.8 34.0 1.0 CE A:LYS271 4.8 36.8 1.0 O A:ILE313 4.8 32.5 1.0 O63 A:919500 4.8 27.5 1.0 NZ A:LYS271 4.9 35.8 1.0 CA A:LYS271 4.9 39.1 1.0

Fluorine binding site 2 out of 2 in the The Crystal Structure of Human ABL1 Kinase Domain in Complex with Dcc- 2036


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Crystal Structure of Human ABL1 Kinase Domain in Complex with Dcc- 2036 within 5.0Å range: probe atom residue distance (Å) B Occ B:F2 b:34.6 occ:1.00 F68 B:9192 0.0 34.6 1.0 C38 B:9192 1.3 32.1 1.0 C39 B:9192 2.3 31.9 1.0 C37 B:9192 2.3 32.2 1.0 N60 B:9192 2.6 30.3 1.0 OE2 B:GLU286 3.1 33.1 1.0 CD B:LYS271 3.5 37.5 1.0 C36 B:9192 3.6 32.4 1.0 C34 B:9192 3.6 32.2 1.0 CB B:LYS271 3.7 39.0 1.0 C58 B:9192 4.0 30.5 1.0 CG2 B:ILE313 4.0 41.3 1.0 O B:HOH112 4.0 35.1 1.0 CD B:GLU286 4.1 35.5 1.0 C35 B:9192 4.1 31.9 1.0 CG2 B:THR315 4.2 37.7 1.0 CG B:LYS271 4.2 38.4 1.0 SD B:MET290 4.2 35.4 1.0 CE B:MET290 4.3 36.7 1.0 CB B:ILE313 4.6 41.7 1.0 N56 B:9192 4.6 30.6 1.0 O65 B:9192 4.7 33.4 1.0 OE1 B:GLU286 4.7 34.8 1.0 O63 B:9192 4.8 28.5 1.0 CE B:LYS271 4.8 37.5 1.0 CD1 B:ILE313 4.9 41.5 1.0 NZ B:LYS271 4.9 35.2 1.0

W.W.Chan, S.C.Wise, M.D.Kaufman, Y.M.Ahn, C.L.Ensinger, T.Haack, M.M.Hood, J.Jones, J.W.Lord, W.P.Lu, D.Miller, W.C.Patt, B.D.Smith, P.A.Petillo, T.J.Rutkoski, H.Telikepalli, L.Vogeti, T.Yao, L.Chun, R.Clark, P.Evangelista, L.C.Gavrilescu, K.Lazarides, V.M.Zaleskas, L.J.Stewart, R.A.Van Etten, D.L.Flynn. Conformational Control Inhibition of the Bcr-ABL1 Tyrosine Kinase, Including the Gatekeeper T315I Mutant, By the Switch-Control Inhibitor Dcc-2036. Cancer Cell V. 19 556 2011.
ISSN: ISSN 1535-6108
PubMed: 21481795
DOI: 10.1016/J.CCR.2011.03.003