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Manganese in PDB 5tf9: Crystal Structure of WNK1 in Complex with MN2+Amppnp and WNK476

Enzymatic activity of Crystal Structure of WNK1 in Complex with MN2+Amppnp and WNK476

All present enzymatic activity of Crystal Structure of WNK1 in Complex with MN2+Amppnp and WNK476:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of WNK1 in Complex with MN2+Amppnp and WNK476, PDB code: 5tf9 was solved by X.Xie, J.Gunawan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.03 / 2.50
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 83.065, 104.482, 69.604, 90.00, 116.50, 90.00
R / Rfree (%) 19.5 / 26.6

Other elements in 5tf9:

The structure of Crystal Structure of WNK1 in Complex with MN2+Amppnp and WNK476 also contains other interesting chemical elements:

Calcium (Ca) 1 atom
Chlorine (Cl) 2 atoms

Manganese Binding Sites:

The binding sites of Manganese atom in the Crystal Structure of WNK1 in Complex with MN2+Amppnp and WNK476 (pdb code 5tf9). 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 MN2+Amppnp and WNK476, PDB code: 5tf9:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in 5tf9

Go back to Manganese Binding Sites List in 5tf9
Manganese binding site 1 out of 2 in the Crystal Structure of WNK1 in Complex with MN2+Amppnp and WNK476


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 MN2+Amppnp and WNK476 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mn503

b:70.6
occ:1.00
O1A A:ANP502 2.2 73.5 1.0
OD2 A:ASP368 2.5 47.1 1.0
OD1 A:ASN354 2.5 38.2 1.0
O1G A:ANP502 3.1 74.7 1.0
N3B A:ANP502 3.4 88.0 1.0
CG A:ASP368 3.4 47.5 1.0
PG A:ANP502 3.6 87.9 1.0
O2G A:ANP502 3.7 69.8 1.0
CG A:ASN354 3.7 39.8 1.0
PA A:ANP502 3.7 68.1 1.0
CB A:ASP368 3.8 35.6 1.0
ND2 A:ASN354 4.3 38.8 1.0
O A:ASP353 4.4 43.0 1.0
O5' A:ANP502 4.4 68.7 1.0
OD1 A:ASP368 4.5 45.5 1.0
O2A A:ANP502 4.5 71.7 1.0
NZ A:LYS233 4.6 54.9 1.0
O3A A:ANP502 4.6 74.7 1.0
PB A:ANP502 4.7 85.4 1.0
O A:HOH636 4.7 44.5 1.0
C5' A:ANP502 4.7 64.1 1.0
C A:ASP353 4.8 39.9 1.0
CA A:ASN354 4.8 35.0 1.0
CB A:ASN354 4.8 30.3 1.0
N A:ASN354 5.0 35.0 1.0

Manganese binding site 2 out of 2 in 5tf9

Go back to Manganese Binding Sites List in 5tf9
Manganese binding site 2 out of 2 in the Crystal Structure of WNK1 in Complex with MN2+Amppnp and WNK476


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 MN2+Amppnp and WNK476 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mn503

b:73.4
occ:1.00
OD2 B:ASP368 2.3 57.4 1.0
OD1 B:ASN354 2.3 45.5 1.0
O B:HOH646 2.6 53.7 1.0
O2A B:ANP502 2.7 75.9 1.0
O B:HOH625 2.9 53.0 1.0
CG B:ASP368 3.3 52.7 1.0
O2G B:ANP502 3.3 76.0 1.0
CG B:ASN354 3.4 42.0 1.0
O3G B:ANP502 3.5 73.1 1.0
CB B:ASP368 3.7 37.5 1.0
ND2 B:ASN354 3.8 37.7 1.0
PG B:ANP502 3.8 84.4 1.0
N3B B:ANP502 3.9 80.1 1.0
PA B:ANP502 4.0 76.2 1.0
O1A B:ANP502 4.3 75.3 1.0
OD1 B:ASP368 4.4 46.4 1.0
O B:ASP353 4.6 39.3 1.0
CE B:LYS351 4.7 45.5 1.0
CB B:ASN354 4.7 32.4 1.0
O3A B:ANP502 4.7 75.9 1.0
OD1 B:ASP353 4.8 70.8 1.0
NZ B:LYS233 4.9 55.6 1.0
CA B:ASN354 4.9 35.7 1.0
PB B:ANP502 4.9 79.7 1.0

Reference:

K.Yamada, J.H.Zhang, X.Xie, J.Reinhardt, A.Q.Xie, D.Lasala, D.Kohls, D.Yowe, D.Burdick, H.Yoshisue, H.Wakai, I.Schmidt, J.Gunawan, K.Yasoshima, Q.K.Yue, M.Kato, M.Mogi, N.Idamakanti, N.Kreder, P.Drueckes, P.Pandey, T.Kawanami, W.Huang, Y.I.Yagi, Z.Deng, H.M.Park. Discovery and Characterization of Allosteric Wnk Kinase Inhibitors. Acs Chem. Biol. V. 11 3338 2016.
ISSN: ESSN 1554-8937
PubMed: 27712055
DOI: 10.1021/ACSCHEMBIO.6B00511
Page generated: Sun Oct 6 02:56:16 2024

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