Magnesium in PDB 4qmu: MST3 in Complex with Jnj-7706621, 4-({5-Amino-1-[(2,6-Difluorophenyl) Carbonyl]-1H-1,2,4-Triazol-3-Yl}Amino)Benzenesulfonamide

Enzymatic activity of MST3 in Complex with Jnj-7706621, 4-({5-Amino-1-[(2,6-Difluorophenyl) Carbonyl]-1H-1,2,4-Triazol-3-Yl}Amino)Benzenesulfonamide

All present enzymatic activity of MST3 in Complex with Jnj-7706621, 4-({5-Amino-1-[(2,6-Difluorophenyl) Carbonyl]-1H-1,2,4-Triazol-3-Yl}Amino)Benzenesulfonamide:
2.7.11.1;

Protein crystallography data

The structure of MST3 in Complex with Jnj-7706621, 4-({5-Amino-1-[(2,6-Difluorophenyl) Carbonyl]-1H-1,2,4-Triazol-3-Yl}Amino)Benzenesulfonamide, PDB code: 4qmu was solved by S.H.Olesen, C.Watts, J.-Y.Zhu, E.Schonbrunn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	19.62 / 1.55
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	47.688, 54.811, 60.518, 90.00, 111.78, 90.00
*R / R_free (%)*	17.8 / 20.6

Other elements in 4qmu:

The structure of MST3 in Complex with Jnj-7706621, 4-({5-Amino-1-[(2,6-Difluorophenyl) Carbonyl]-1H-1,2,4-Triazol-3-Yl}Amino)Benzenesulfonamide also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the MST3 in Complex with Jnj-7706621, 4-({5-Amino-1-[(2,6-Difluorophenyl) Carbonyl]-1H-1,2,4-Triazol-3-Yl}Amino)Benzenesulfonamide (pdb code 4qmu). 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 MST3 in Complex with Jnj-7706621, 4-({5-Amino-1-[(2,6-Difluorophenyl) Carbonyl]-1H-1,2,4-Triazol-3-Yl}Amino)Benzenesulfonamide, PDB code: 4qmu:

Magnesium binding site 1 out of 1 in 4qmu

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Magnesium Binding Sites List in 4qmu

Magnesium binding site 1 out of 1 in the MST3 in Complex with Jnj-7706621, 4-({5-Amino-1-[(2,6-Difluorophenyl) Carbonyl]-1H-1,2,4-Triazol-3-Yl}Amino)Benzenesulfonamide

Mono view

Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of MST3 in Complex with Jnj-7706621, 4-({5-Amino-1-[(2,6-Difluorophenyl) Carbonyl]-1H-1,2,4-Triazol-3-Yl}Amino)Benzenesulfonamide within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Mg402 b:19.0 occ:0.59	OD2	A:ASP162	1.9	32.4	1.0
	O	A:HOH664	2.0	29.0	1.0
	O	A:HOH665	2.1	30.2	1.0
	O	A:HOH617	2.1	31.4	1.0
	OD1	A:ASN149	2.2	19.1	1.0
	CG	A:ASP162	3.0	27.0	1.0
	CG	A:ASN149	3.2	14.6	1.0
	CB	A:ASP162	3.6	21.8	1.0
	ND2	A:ASN149	3.7	15.2	1.0
	O	A:HOH643	4.1	38.7	1.0
	OD1	A:ASP162	4.1	27.6	1.0
	O	A:HOH573	4.2	28.6	1.0
	C12	A:SKE401	4.4	33.9	1.0
	OG	A:SER34	4.5	47.0	1.0
	CB	A:SER34	4.5	40.7	1.0
	O	A:HOH553	4.6	25.6	1.0
	CB	A:ASN149	4.6	13.9	1.0
	O	A:ALA148	4.6	18.3	1.0
	CA	A:ASN149	4.9	13.8	1.0
	OD2	A:ASP144	5.0	20.5	1.0

Reference:

S.H.Olesen, J.Y.Zhu, M.P.Martin, E.Schonbrunn. Discovery of Diverse Small-Molecule Inhibitors of Mammalian STERILE20-Like Kinase 3 (MST3). Chemmedchem V. 11 1137 2016.
ISSN: ISSN 1860-7179
PubMed: 27135311
DOI: 10.1002/CMDC.201600115

Page generated: Tue Aug 20 02:06:44 2024

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