Magnesium in PDB 4an2: Crystal Structures of Human MEK1 with Carboxamide-Based Allosteric Inhibitor XL518 (Gdc-0973), or Related Analogs.

Enzymatic activity of Crystal Structures of Human MEK1 with Carboxamide-Based Allosteric Inhibitor XL518 (Gdc-0973), or Related Analogs.

All present enzymatic activity of Crystal Structures of Human MEK1 with Carboxamide-Based Allosteric Inhibitor XL518 (Gdc-0973), or Related Analogs.:
2.7.12.2;

Protein crystallography data

The structure of Crystal Structures of Human MEK1 with Carboxamide-Based Allosteric Inhibitor XL518 (Gdc-0973), or Related Analogs., PDB code: 4an2 was solved by K.D.Rice, N.Aay, N.K.Anand, C.M.Blazey, O.J.Bowles, J.Bussenius, S.Costanzo, J.K.Curtis, S.C.Defina, L.Dubenko, S.Engst, A.A.Joshi, A.R.Kennedy, A.I.Kim, E.S.Koltun, J.C.Lougheed, J.C.L.Manalo, J.F.Martini, J.M.Nuss, C.J.Peto, T.H.Tsang, P.Yu, S.Johnston, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	94.07 / 2.50
*Space group*	P 6₁
*Cell size a, b, c (Å), α, β, γ (°)*	108.844, 108.844, 47.710, 90.00, 90.00, 120.00
*R / R_free (%)*	21.079 / 29.898

Other elements in 4an2:

The structure of Crystal Structures of Human MEK1 with Carboxamide-Based Allosteric Inhibitor XL518 (Gdc-0973), or Related Analogs. also contains other interesting chemical elements:

Fluorine	(F)	3 atoms
Iodine	(I)	1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structures of Human MEK1 with Carboxamide-Based Allosteric Inhibitor XL518 (Gdc-0973), or Related Analogs. (pdb code 4an2). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Crystal Structures of Human MEK1 with Carboxamide-Based Allosteric Inhibitor XL518 (Gdc-0973), or Related Analogs., PDB code: 4an2:

Magnesium binding site 1 out of 1 in 4an2

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Magnesium Binding Sites List in 4an2

Magnesium binding site 1 out of 1 in the Crystal Structures of Human MEK1 with Carboxamide-Based Allosteric Inhibitor XL518 (Gdc-0973), or Related Analogs.

Mono view

Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structures of Human MEK1 with Carboxamide-Based Allosteric Inhibitor XL518 (Gdc-0973), or Related Analogs. within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Mg1384 b:28.4 occ:1.00	O1B	A:ACP1383	2.0	38.0	1.0
	O1A	A:ACP1383	2.1	41.7	1.0
	O2G	A:ACP1383	2.1	44.1	1.0
	O	A:HOH2021	2.1	48.8	1.0
	OD2	A:ASP208	2.2	35.0	1.0
	OD1	A:ASN195	2.4	31.2	1.0
	PB	A:ACP1383	3.2	40.4	1.0
	CG	A:ASP208	3.2	38.5	1.0
	PA	A:ACP1383	3.3	43.2	1.0
	PG	A:ACP1383	3.4	45.1	1.0
	CG	A:ASN195	3.6	31.2	1.0
	O3A	A:ACP1383	3.6	41.5	1.0
	C3B	A:ACP1383	3.9	39.6	1.0
	O1G	A:ACP1383	3.9	45.7	1.0
	OD1	A:ASP208	4.0	43.4	1.0
	NZ	A:LYS97	4.0	40.7	1.0
	O	A:SER194	4.0	38.5	1.0
	O24	A:EUI1382	4.0	42.6	1.0
	CB	A:ASP208	4.1	36.5	1.0
	O5'	A:ACP1383	4.2	41.9	1.0
	ND2	A:ASN195	4.3	29.4	1.0
	C21	A:EUI1382	4.3	43.6	1.0
	O2B	A:ACP1383	4.4	38.6	1.0
	C	A:SER194	4.5	37.0	1.0
	O2A	A:ACP1383	4.5	46.3	1.0
	O3G	A:ACP1383	4.6	42.4	1.0
	CA	A:ASN195	4.6	33.8	1.0
	N	A:ASN195	4.7	34.9	1.0
	CB	A:ASN195	4.7	32.4	1.0
	OG	A:SER194	4.7	39.7	1.0
	C22	A:EUI1382	4.9	44.4	1.0
	O	A:HOH2003	5.0	42.8	1.0
	SG	A:CYS207	5.0	41.1	0.5

Reference:

K.D.Rice, N.Aay, N.K.Anand, C.M.Blazey, O.J.Bowles, J.Bussenius, S.Costanzo, J.K.Curtis, S.C.Defina, L.Dubenko, S.Engst, A.A.Joshi, A.R.Kennedy, A.I.Kim, E.S.Koltun, J.C.Lougheed, J.C.L.Manalo, J.F.Martini, J.M.Nuss, C.J.Peto, T.H.Tsang, P.Yu, S.Johnston. Novel Carboxamide-Based Allosteric Mek Inhibitors: Discovery and Optimization Efforts Toward XL518 (Gdc-0973) Acs Med.Chem.Lett. V. 3 416 2012.
ISSN: ISSN 1948-5875
PubMed: 24900486
DOI: 10.1021/ML300049D

Page generated: Thu Aug 15 14:38:20 2024

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