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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 / Rfree (%) 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

Go back to 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

Go back to 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: Sun Oct 6 03:19:36 2024

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