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Chlorine 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:

Manganese (Mn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5we8

Go back to Chlorine Binding Sites List in 5we8
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl503

b:58.2
occ:1.00
 CL1 A:A7Y503 0.0 58.2 1.0
C2 A:A7Y503 1.7 49.4 1.0
C10 A:A7Y503 2.7 47.4 1.0
C3 A:A7Y503 2.7 42.5 1.0
CD1 A:ILE345 3.4 37.8 1.0
CD2 A:LEU374 3.7 42.6 1.0
CG1 A:ILE345 3.8 33.0 1.0
CE A:MET271 4.0 44.6 1.0
C8 A:A7Y503 4.0 39.7 1.0
C5 A:A7Y503 4.0 46.0 1.0
CB A:MET271 4.1 34.3 1.0
O A:HOH721 4.4 52.8 1.0
CD2 A:LEU272 4.4 32.4 1.0
SD A:MET271 4.5 58.0 1.0
C7 A:A7Y503 4.5 41.8 1.0
CG A:LEU272 4.6 33.5 1.0
CG2 A:ILE345 4.7 27.0 1.0
CG A:LEU374 4.8 36.8 1.0
N A:LEU272 4.8 32.2 1.0
CB A:ILE345 4.9 29.4 1.0
CD1 A:LEU275 4.9 33.0 1.0
O A:GLU268 4.9 32.9 1.0
C A:MET271 5.0 34.7 1.0
CG A:MET271 5.0 45.5 1.0

Chlorine binding site 2 out of 2 in 5we8

Go back to Chlorine Binding Sites List in 5we8
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl503

b:70.6
occ:1.00
 CL1 B:A7Y503 0.0 70.6 1.0
C2 B:A7Y503 1.8 49.9 1.0
C10 B:A7Y503 2.7 50.4 1.0
C3 B:A7Y503 2.7 45.3 1.0
CD1 B:ILE345 3.5 33.4 1.0
SD B:MET271 3.5 68.8 1.0
CG B:MET271 3.7 51.6 1.0
CD2 B:LEU272 3.9 36.4 1.0
CG1 B:ILE345 3.9 34.7 1.0
C8 B:A7Y503 4.0 46.1 1.0
C5 B:A7Y503 4.0 43.3 1.0
CB B:MET271 4.1 39.0 1.0
CG B:LEU272 4.2 37.7 1.0
CG2 B:ILE345 4.4 32.5 1.0
C7 B:A7Y503 4.6 46.8 1.0
N B:LEU272 4.6 32.2 1.0
CD1 B:LEU275 4.6 34.9 1.0
O B:GLU268 4.7 36.2 1.0
C B:MET271 4.7 35.7 1.0
CE B:MET271 4.7 42.7 1.0
CB B:ILE345 4.8 32.7 1.0
CD1 B:LEU374 4.8 45.3 1.0
CA B:LEU272 4.8 34.0 1.0
O B:MET271 5.0 35.0 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: Fri Jul 26 19:20:30 2024

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