Manganese in PDB 5we8: Crystal Structure of WNK1 in Complex with N-{(3R)-1-[(4-Chlorophenyl) Methyl]Pyrrolidin-3-Yl}-2-(3-Methoxyphenyl)-N-Methylquinoline-4- Carboxamide (Compound 8)

Enzymatic activity of Crystal Structure of WNK1 in Complex with N-{(3R)-1-[(4-Chlorophenyl) Methyl]Pyrrolidin-3-Yl}-2-(3-Methoxyphenyl)-N-Methylquinoline-4- Carboxamide (Compound 8)

All present enzymatic activity of Crystal Structure of WNK1 in Complex with N-{(3R)-1-[(4-Chlorophenyl) Methyl]Pyrrolidin-3-Yl}-2-(3-Methoxyphenyl)-N-Methylquinoline-4- Carboxamide (Compound 8):
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of WNK1 in Complex with N-{(3R)-1-[(4-Chlorophenyl) Methyl]Pyrrolidin-3-Yl}-2-(3-Methoxyphenyl)-N-Methylquinoline-4- Carboxamide (Compound 8), PDB code: 5we8 was solved by X.Xie, D.Kohls, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	41.08 / 2.01
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	83.102, 105.235, 70.105, 90.00, 117.28, 90.00
*R / R_free (%)*	20.3 / 24.7

Other elements in 5we8:

The structure of Crystal Structure of WNK1 in Complex with N-{(3R)-1-[(4-Chlorophenyl) Methyl]Pyrrolidin-3-Yl}-2-(3-Methoxyphenyl)-N-Methylquinoline-4- Carboxamide (Compound 8) also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

Manganese Binding Sites:

The binding sites of Manganese atom in the Crystal Structure of WNK1 in Complex with N-{(3R)-1-[(4-Chlorophenyl) Methyl]Pyrrolidin-3-Yl}-2-(3-Methoxyphenyl)-N-Methylquinoline-4- Carboxamide (Compound 8) (pdb code 5we8). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Crystal Structure of WNK1 in Complex with N-{(3R)-1-[(4-Chlorophenyl) Methyl]Pyrrolidin-3-Yl}-2-(3-Methoxyphenyl)-N-Methylquinoline-4- Carboxamide (Compound 8), PDB code: 5we8:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in 5we8

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Manganese Binding Sites List in 5we8

Manganese binding site 1 out of 2 in the Crystal Structure of WNK1 in Complex with N-{(3R)-1-[(4-Chlorophenyl) Methyl]Pyrrolidin-3-Yl}-2-(3-Methoxyphenyl)-N-Methylquinoline-4- Carboxamide (Compound 8)

Mono view

Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of WNK1 in Complex with N-{(3R)-1-[(4-Chlorophenyl) Methyl]Pyrrolidin-3-Yl}-2-(3-Methoxyphenyl)-N-Methylquinoline-4- Carboxamide (Compound 8) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Mn501 b:41.6 occ:1.00	O1A	A:ANP502	2.0	41.0	1.0
	OD2	A:ASP368	2.1	32.1	1.0
	O	A:HOH680	2.4	35.6	1.0
	OD1	A:ASN354	2.4	24.2	1.0
	O	A:HOH655	2.6	32.7	1.0
	O1G	A:ANP502	2.8	59.6	1.0
	CG	A:ASP368	3.3	36.3	1.0
	PA	A:ANP502	3.4	39.9	1.0
	CG	A:ASN354	3.6	24.1	1.0
	O3A	A:ANP502	3.9	53.1	1.0
	PG	A:ANP502	3.9	60.7	1.0
	O2G	A:ANP502	3.9	57.8	1.0
	CB	A:ASP368	4.0	29.7	1.0
	O	A:ASP353	4.2	28.9	1.0
	ND2	A:ASN354	4.3	25.0	1.0
	OD1	A:ASP368	4.3	38.0	1.0
	NZ	A:LYS233	4.4	36.2	1.0
	O5'	A:ANP502	4.4	40.5	1.0
	O2A	A:ANP502	4.5	46.1	1.0
	N3B	A:ANP502	4.7	56.3	1.0
	C	A:ASP353	4.7	23.6	1.0
	CA	A:ASN354	4.7	20.6	1.0
	CB	A:ASN354	4.8	20.3	1.0
	PB	A:ANP502	4.9	68.7	1.0
	N	A:ASN354	4.9	21.9	1.0
	CE	A:LYS233	5.0	43.4	1.0

Manganese binding site 2 out of 2 in 5we8

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Manganese Binding Sites List in 5we8

Manganese binding site 2 out of 2 in the Crystal Structure of WNK1 in Complex with N-{(3R)-1-[(4-Chlorophenyl) Methyl]Pyrrolidin-3-Yl}-2-(3-Methoxyphenyl)-N-Methylquinoline-4- Carboxamide (Compound 8)

Mono view

Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structure of WNK1 in Complex with N-{(3R)-1-[(4-Chlorophenyl) Methyl]Pyrrolidin-3-Yl}-2-(3-Methoxyphenyl)-N-Methylquinoline-4- Carboxamide (Compound 8) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Mn501 b:58.7 occ:1.00	OD2	B:ASP368	2.3	56.4	1.0
	O	B:HOH660	2.5	42.2	1.0
	O	B:HOH602	2.5	51.3	1.0
	O2A	B:ANP502	2.6	69.1	1.0
	OD1	B:ASN354	2.6	35.6	1.0
	O3G	B:ANP502	3.3	74.7	1.0
	CG	B:ASP368	3.4	47.3	1.0
	PA	B:ANP502	3.6	77.5	1.0
	CG	B:ASN354	3.8	36.5	1.0
	N3B	B:ANP502	3.9	77.8	1.0
	O3A	B:ANP502	4.0	76.0	1.0
	PG	B:ANP502	4.1	81.0	1.0
	O1A	B:ANP502	4.2	68.8	1.0
	OD1	B:ASP368	4.2	51.8	1.0
	CB	B:ASP368	4.2	30.8	1.0
	ND2	B:ASN354	4.3	30.8	1.0
	O2G	B:ANP502	4.4	68.8	1.0
	O	B:ASP353	4.4	35.6	1.0
	PB	B:ANP502	4.7	92.4	1.0
	C	B:ASP353	4.9	32.7	1.0
	CB	B:ASN354	5.0	27.5	1.0

Reference:

K.Yamada, J.Levell, T.Yoon, D.Kohls, D.Yowe, D.F.Rigel, H.Imase, J.Yuan, K.Yasoshima, K.Dipetrillo, L.Monovich, L.Xu, M.Zhu, M.Kato, M.Jain, N.Idamakanti, P.Taslimi, T.Kawanami, U.A.Argikar, V.Kunjathoor, X.Xie, Y.I.Yagi, Y.Iwaki, Z.Robinson, H.M.Park. Optimization of Allosteric with-No-Lysine (Wnk) Kinase Inhibitors and Efficacy in Rodent Hypertension Models. J. Med. Chem. V. 60 7099 2017.
ISSN: ISSN 1520-4804
PubMed: 28771350
DOI: 10.1021/ACS.JMEDCHEM.7B00708

Page generated: Tue Dec 15 04:48:24 2020

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