Chlorine in PDB 3qrk: The Crystal Structure of Human ABL1 Kinase Domain in Complex with Dp- 987

All present enzymatic activity of The Crystal Structure of Human ABL1 Kinase Domain in Complex with Dp- 987:
2.7.10.2;

The structure of The Crystal Structure of Human ABL1 Kinase Domain in Complex with Dp- 987, PDB code: 3qrk 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)	20.00 / 2.30
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	59.783, 116.915, 78.837, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 28.1

The binding sites of Chlorine atom in the The Crystal Structure of Human ABL1 Kinase Domain in Complex with Dp- 987 (pdb code 3qrk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The Crystal Structure of Human ABL1 Kinase Domain in Complex with Dp- 987, PDB code: 3qrk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the The Crystal Structure of Human ABL1 Kinase Domain in Complex with Dp- 987


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of Human ABL1 Kinase Domain in Complex with Dp- 987 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:33.8 occ:1.00 CL1 A:9DP1 0.0 33.8 1.0 C1 A:9DP1 1.8 33.9 1.0 C3 A:9DP1 2.8 33.5 1.0 C2 A:9DP1 2.8 32.7 1.0 O A:ALA269 3.1 34.1 1.0 CL2 A:9DP1 3.2 35.5 1.0 N A:LYS271 3.5 40.3 1.0 OG1 A:THR315 3.6 28.7 1.0 O A:ILE313 3.6 35.5 1.0 CB A:LYS271 3.6 42.6 1.0 C A:ALA269 3.7 34.3 1.0 C A:VAL270 3.9 38.5 1.0 CA A:VAL270 4.1 37.1 1.0 N A:VAL270 4.1 35.7 1.0 C4 A:9DP1 4.1 34.4 1.0 CG2 A:THR315 4.1 27.9 1.0 CA A:LYS271 4.1 42.9 1.0 C6 A:9DP1 4.2 32.4 1.0 CB A:ALA269 4.3 33.1 1.0 C A:ILE313 4.3 36.5 1.0 CG1 A:VAL256 4.4 42.8 1.0 CB A:THR315 4.4 30.3 1.0 N A:THR315 4.5 31.6 1.0 CG2 A:ILE313 4.5 35.2 1.0 CA A:ALA269 4.6 33.6 1.0 C5 A:9DP1 4.7 33.6 1.0 O A:VAL270 4.7 38.6 1.0 CG A:LYS271 4.8 42.1 1.0 CB A:ILE313 4.8 37.4 1.0 N A:ILE314 4.9 35.2 1.0 CA A:ILE314 4.9 34.1 1.0 C A:ILE314 5.0 33.2 1.0

Chlorine binding site 2 out of 2 in the The Crystal Structure of Human ABL1 Kinase Domain in Complex with Dp- 987


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of Human ABL1 Kinase Domain in Complex with Dp- 987 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:35.5 occ:1.00 CL2 A:9DP1 0.0 35.5 1.0 C2 A:9DP1 1.8 32.7 1.0 C6 A:9DP1 2.7 32.4 1.0 C1 A:9DP1 2.7 33.9 1.0 N1 A:9DP1 2.8 30.4 1.0 CG2 A:ILE313 3.2 35.2 1.0 CL1 A:9DP1 3.2 33.8 1.0 OE2 A:GLU286 3.5 36.2 1.0 SD A:MET290 3.6 35.6 1.0 CE A:MET290 3.8 33.6 1.0 CB A:ILE313 3.8 37.4 1.0 C7 A:9DP1 3.9 30.6 1.0 CD A:LYS271 3.9 42.5 1.0 C5 A:9DP1 4.0 33.6 1.0 C3 A:9DP1 4.0 33.5 1.0 CB A:LYS271 4.0 42.6 1.0 CD A:GLU286 4.1 35.6 1.0 CD1 A:ILE313 4.4 36.8 1.0 C4 A:9DP1 4.5 34.4 1.0 CG2 A:THR315 4.5 27.9 1.0 N2 A:9DP1 4.5 26.7 1.0 CG A:GLU286 4.6 37.0 1.0 CG A:LYS271 4.6 42.1 1.0 OE1 A:GLU286 4.6 33.4 1.0 O A:HOH46 4.7 30.0 1.0 CG1 A:ILE313 4.7 36.3 1.0 O1 A:9DP1 4.8 30.1 1.0 O A:ILE313 5.0 35.5 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