Chlorine in PDB 4o6e: Discovery of 5,6,7,8-Tetrahydropyrido[3,4-D]Pyrimidine Inhibitors of ERK2

Enzymatic activity of Discovery of 5,6,7,8-Tetrahydropyrido[3,4-D]Pyrimidine Inhibitors of ERK2

All present enzymatic activity of Discovery of 5,6,7,8-Tetrahydropyrido[3,4-D]Pyrimidine Inhibitors of ERK2:
2.7.11.24;

Protein crystallography data

The structure of Discovery of 5,6,7,8-Tetrahydropyrido[3,4-D]Pyrimidine Inhibitors of ERK2, PDB code: 4o6e was solved by J.Yin, W.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	46.67 / 1.95
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	46.850, 65.766, 52.654, 90.00, 95.00, 90.00
*R / R_free (%)*	18 / 22.3

Other elements in 4o6e:

The structure of Discovery of 5,6,7,8-Tetrahydropyrido[3,4-D]Pyrimidine Inhibitors of ERK2 also contains other interesting chemical elements:

Fluorine

(F)

1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Discovery of 5,6,7,8-Tetrahydropyrido[3,4-D]Pyrimidine Inhibitors of ERK2 (pdb code 4o6e). 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 Discovery of 5,6,7,8-Tetrahydropyrido[3,4-D]Pyrimidine Inhibitors of ERK2, PDB code: 4o6e:

Chlorine binding site 1 out of 1 in 4o6e

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Chlorine Binding Sites List in 4o6e

Chlorine binding site 1 out of 1 in the Discovery of 5,6,7,8-Tetrahydropyrido[3,4-D]Pyrimidine Inhibitors of ERK2

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Discovery of 5,6,7,8-Tetrahydropyrido[3,4-D]Pyrimidine Inhibitors of ERK2 within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl401 b:60.7 occ:1.00	CL1	A:2SH401	0.0	60.7	1.0
	C4	A:2SH401	1.7	53.7	1.0
	C5	A:2SH401	2.7	48.9	1.0
	C3	A:2SH401	2.7	52.2	1.0
	F32	A:2SH401	3.0	53.6	1.0
	N	A:GLU33	3.4	30.0	1.0
	CG2	A:VAL39	3.5	28.9	1.0
	CA	A:GLU33	3.5	31.3	1.0
	C	A:GLU33	3.5	36.5	1.0
	C	A:GLY32	3.6	33.6	1.0
	O	A:GLU33	3.8	36.1	1.0
	O	A:GLY32	3.8	32.5	1.0
	N	A:GLY34	4.0	34.5	1.0
	C6	A:2SH401	4.0	43.2	1.0
	C2	A:2SH401	4.0	48.8	1.0
	CB	A:VAL39	4.2	29.5	1.0
	CA	A:GLY32	4.3	29.6	1.0
	N	A:VAL39	4.4	29.3	1.0
	C1	A:2SH401	4.5	45.1	1.0
	CA	A:GLY34	4.8	34.0	1.0
	CA	A:VAL39	4.9	27.8	1.0
	N	A:GLY32	4.9	30.1	1.0
	O	A:GLY37	4.9	34.3	1.0

Reference:

J.F.Blake, J.J.Gaudino, J.De Meese, P.Mohr, M.Chicarelli, H.Tian, R.Garrey, A.Thomas, C.S.Siedem, M.B.Welch, G.Kolakowski, R.Kaus, M.Burkard, M.Martinson, H.Chen, B.Dean, D.A.Dudley, S.E.Gould, P.Pacheco, S.Shahidi-Latham, W.Wang, K.West, J.Yin, J.Moffat, J.B.Schwarz. Discovery of 5,6,7,8-Tetrahydropyrido[3,4-D]Pyrimidine Inhibitors of ERK2. Bioorg.Med.Chem.Lett. V. 24 2635 2014.
ISSN: ISSN 0960-894X
PubMed: 24813737
DOI: 10.1016/J.BMCL.2014.04.068

Page generated: Thu Jul 25 23:14:02 2024

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