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Chlorine in PDB 5bvw: Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors

Enzymatic activity of Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors

All present enzymatic activity of Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors:
2.7.10.1;

Protein crystallography data

The structure of Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors, PDB code: 5bvw was solved by C.Murray, V.Berdini, I.Buck, M.Carr, A.Cleasby, J.Coyle, J.Curry, J.Day, K.Hearn, A.Iqbal, L.Lee, V.Martins, P.Mortenson, J.Munck, L.Page, S.Patel, S.Roomans, T.Kirsten, G.Saxty, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.80 / 1.94
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 61.642, 72.780, 75.787, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 23.4

Other elements in 5bvw:

The structure of Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors also contains other interesting chemical elements:

Iodine (I) 8 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors (pdb code 5bvw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors, PDB code: 5bvw:

Chlorine binding site 1 out of 1 in 5bvw

Go back to Chlorine Binding Sites List in 5bvw
Chlorine binding site 1 out of 1 in the Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1009

b:43.7
occ:1.00
 CL A:1N11009 0.0 43.7 1.0
C5 A:1N11009 1.7 34.0 1.0
C6 A:1N11009 2.7 35.7 1.0
C4 A:1N11009 2.7 31.4 1.0
N2 A:1N11009 3.0 30.9 1.0
O A:1N11009 3.2 26.9 1.0
C3 A:1N11009 3.2 26.7 1.0
CB A:ALA783 3.5 39.0 1.0
CD1 A:PHE785 3.8 74.4 1.0
CD1 A:LEU773 3.9 35.0 1.0
CG1 A:ILE685 3.9 39.6 1.0
C7 A:1N11009 4.0 36.3 1.0
CG2 A:ILE685 4.0 38.5 1.0
C9 A:1N11009 4.0 28.9 1.0
CE1 A:PHE785 4.2 76.7 1.0
C2 A:1N11009 4.3 29.6 1.0
CB A:ILE685 4.3 38.4 1.0
O A:HOH1183 4.4 42.4 1.0
CD1 A:ILE685 4.5 41.7 1.0
CA A:ALA783 4.5 38.0 1.0
C8 A:1N11009 4.5 31.9 1.0
C1 A:1N11009 4.9 30.2 1.0
CG A:PHE785 5.0 70.2 1.0

Reference:

C.W.Murray, V.Berdini, I.M.Buck, M.E.Carr, A.Cleasby, J.E.Coyle, J.E.Curry, J.E.Day, P.J.Day, K.Hearn, A.Iqbal, L.Y.Lee, V.Martins, P.N.Mortenson, J.M.Munck, L.W.Page, S.Patel, S.Roomans, K.Smith, E.Tamanini, G.Saxty. Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors. Acs Med.Chem.Lett. V. 6 798 2015.
ISSN: ISSN 1948-5875
PubMed: 26191369
DOI: 10.1021/ACSMEDCHEMLETT.5B00143
Page generated: Fri Jul 26 05:46:00 2024

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