Chlorine in PDB 6bl8: Predicting the Conformational Variability of Abl Tyrosine Kinase Using Molecular Dynamics Simulations and Markov State Models

All present enzymatic activity of Predicting the Conformational Variability of Abl Tyrosine Kinase Using Molecular Dynamics Simulations and Markov State Models:
2.7.10.2;

The structure of Predicting the Conformational Variability of Abl Tyrosine Kinase Using Molecular Dynamics Simulations and Markov State Models, PDB code: 6bl8 was solved by D.K.Clawson, C.Gao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.78 / 2.50
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	105.840, 131.050, 57.020, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 20.4

The binding sites of Chlorine atom in the Predicting the Conformational Variability of Abl Tyrosine Kinase Using Molecular Dynamics Simulations and Markov State Models (pdb code 6bl8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Predicting the Conformational Variability of Abl Tyrosine Kinase Using Molecular Dynamics Simulations and Markov State Models, PDB code: 6bl8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Predicting the Conformational Variability of Abl Tyrosine Kinase Using Molecular Dynamics Simulations and Markov State Models


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Predicting the Conformational Variability of Abl Tyrosine Kinase Using Molecular Dynamics Simulations and Markov State Models within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:43.8 occ:1.00 CL1 A:PVB601 0.0 43.8 1.0 C5A A:PVB601 1.7 35.4 1.0 HX1 A:PVB601 2.4 36.3 1.0 C6A A:PVB601 2.6 31.2 1.0 C4A A:PVB601 2.6 31.7 1.0 H6A A:PVB601 2.7 30.3 1.0 OX1 A:PVB601 3.0 35.9 1.0 CX A:PVB601 3.0 33.3 1.0 O A:HOH843 3.4 51.5 1.0 H12 A:PVB601 3.4 33.9 1.0 O A:LEU248 3.6 39.4 1.0 H13 A:PVB601 3.7 34.4 1.0 C1A A:PVB601 3.9 28.2 1.0 C3A A:PVB601 3.9 30.1 1.0 H162 A:PVB601 4.0 32.2 1.0 O A:HOH808 4.0 42.7 1.0 OX2 A:PVB601 4.0 35.9 1.0 CB A:LEU248 4.1 28.2 1.0 O A:HOH778 4.1 54.4 1.0 O A:HOH809 4.2 27.9 1.0 H152 A:PVB601 4.3 33.5 1.0 C A:LEU248 4.3 39.1 1.0 C2A A:PVB601 4.4 27.1 1.0 C12 A:PVB601 4.4 33.3 1.0 CD2 A:LEU248 4.4 28.4 1.0 CA A:LEU248 4.4 30.5 1.0 C13 A:PVB601 4.4 34.1 1.0 H151 A:PVB601 4.7 32.6 1.0 C16 A:PVB601 4.7 32.9 1.0 C15 A:PVB601 4.7 32.9 1.0 CG A:LEU248 4.7 30.6 1.0 H3A A:PVB601 4.8 31.6 1.0 N1 A:PVB601 5.0 25.7 1.0

Chlorine binding site 2 out of 2 in the Predicting the Conformational Variability of Abl Tyrosine Kinase Using Molecular Dynamics Simulations and Markov State Models


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Predicting the Conformational Variability of Abl Tyrosine Kinase Using Molecular Dynamics Simulations and Markov State Models within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:73.7 occ:1.00 CL1 B:PVB601 0.0 73.7 1.0 C5A B:PVB601 1.6 70.9 1.0 HX1 B:PVB601 2.0 79.6 1.0 C4A B:PVB601 2.5 74.8 1.0 OX1 B:PVB601 2.5 79.8 1.0 C6A B:PVB601 2.6 65.7 1.0 H6A B:PVB601 2.7 64.7 1.0 CX B:PVB601 2.8 77.6 1.0 C3A B:PVB601 3.8 73.6 1.0 CG B:LEU248 3.8 90.0 1.0 OX2 B:PVB601 3.8 77.8 1.0 C1A B:PVB601 3.9 65.3 1.0 H162 B:PVB601 4.0 71.7 1.0 CD2 B:LEU248 4.0 95.8 1.0 C2A B:PVB601 4.3 69.9 1.0 H12 B:PVB601 4.4 66.9 1.0 CB B:LEU248 4.5 85.3 1.0 H3A B:PVB601 4.6 74.4 1.0 H13 B:PVB601 4.8 70.1 1.0 CD1 B:LEU248 4.8 89.6 1.0 C16 B:PVB601 5.0 71.2 1.0

Y.Meng, C.Gao, D.K.Clawson, S.Atwell, M.Russell, M.Vieth, B.Roux. Predicting the Conformational Variability of Abl Tyrosine Kinase Using Molecular Dynamics Simulations and Markov State Models. J Chem Theory Comput V. 14 2721 2018.
ISSN: ISSN 1549-9626
PubMed: 29474075
DOI: 10.1021/ACS.JCTC.7B01170