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 / R_free (%)*	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

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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: Sat Jul 12 00:34:32 2025

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