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Chlorine in PDB 5bvk: 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: 5bvk 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) 52.00 / 2.29
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.026, 71.505, 76.682, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 23.2

Other elements in 5bvk:

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

Iodine (I) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Fragment-Based Discovery of Potent and Selective DDR1/2 Inhibitors (pdb code 5bvk). 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: 5bvk:

Chlorine binding site 1 out of 1 in 5bvk

Go back to Chlorine Binding Sites List in 5bvk
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:Cl1007

b:60.0
occ:1.00
 CL1 A:4VC1007 0.0 60.0 1.0
C2 A:4VC1007 1.7 47.8 1.0
H23 A:4VC1007 2.6 38.9 1.0
C3 A:4VC1007 2.7 42.5 1.0
C7 A:4VC1007 2.7 40.6 1.0
H19 A:4VC1007 2.8 43.2 1.0
N8 A:4VC1007 3.0 37.1 1.0
CG A:GLU672 3.6 31.5 1.0
C4 A:4VC1007 4.0 40.4 1.0
C6 A:4VC1007 4.0 38.5 1.0
C9 A:4VC1007 4.2 39.3 1.0
CD A:GLU672 4.2 39.2 1.0
H24 A:4VC1007 4.4 40.1 1.0
CG2 A:ILE675 4.4 31.4 1.0
CB A:ASP784 4.4 41.2 1.0
OE2 A:GLU672 4.4 45.5 1.0
OD2 A:ASP784 4.4 50.2 1.0
C5 A:4VC1007 4.5 38.0 1.0
O A:ASP784 4.7 46.2 1.0
N11 A:4VC1007 4.7 40.6 1.0
CD1 A:ILE675 4.7 28.6 1.0
H20 A:4VC1007 4.7 38.9 1.0
H22 A:4VC1007 4.7 37.7 1.0
CB A:ILE675 4.8 30.4 1.0
CB A:GLU672 4.8 28.8 1.0
CG A:ASP784 4.9 46.1 1.0
CG A:MET676 4.9 38.0 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 05:45:59 2024

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