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Magnesium in PDB 6ktw: Structure of Eanb with Hercynine

Protein crystallography data

The structure of Structure of Eanb with Hercynine, PDB code: 6ktw was solved by L.Wu, P.H.Liu, J.H.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.14 / 1.93
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 88.456, 112.038, 60.562, 90.00, 90.00, 90.00
R / Rfree (%) 15.4 / 19.3

Other elements in 6ktw:

The structure of Structure of Eanb with Hercynine also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms
Sodium (Na) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Structure of Eanb with Hercynine (pdb code 6ktw). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Structure of Eanb with Hercynine, PDB code: 6ktw:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 6ktw

Go back to Magnesium Binding Sites List in 6ktw
Magnesium binding site 1 out of 2 in the Structure of Eanb with Hercynine


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure of Eanb with Hercynine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg501

b:17.4
occ:1.00
O A:TRP216 2.3 16.2 1.0
O A:ASP437 2.3 14.6 1.0
OD1 A:ASN217 2.3 14.8 1.0
O A:THR414 2.4 17.4 1.0
O A:HOH835 2.4 16.8 1.0
OD1 A:ASP437 2.6 16.8 1.0
C A:ASP437 3.1 17.3 1.0
C A:TRP216 3.2 17.0 1.0
C A:THR414 3.3 15.8 1.0
CG A:ASP437 3.4 15.1 1.0
CG A:ASN217 3.5 25.1 1.0
CA A:ASN217 3.5 16.7 1.0
N A:ASN217 3.7 14.6 1.0
NH2 A:ARG266 3.8 15.7 1.0
CA A:THR414 3.9 16.1 1.0
CA A:ASP437 3.9 17.3 1.0
N A:GLY438 3.9 15.6 1.0
CA A:GLY438 4.0 16.4 1.0
CB A:ASP437 4.1 13.6 1.0
CB A:ASN217 4.1 17.1 1.0
CB A:THR414 4.2 20.4 1.0
O A:HOH639 4.2 16.0 1.0
OD2 A:ASP437 4.2 17.0 1.0
C A:GLY438 4.3 16.6 1.0
O A:THR215 4.3 17.2 1.0
O A:GLY438 4.3 18.9 1.0
CA A:TRP216 4.3 18.0 1.0
N A:GLY415 4.4 12.7 1.0
CB A:TRP216 4.4 15.3 1.0
ND2 A:ASN217 4.6 25.4 1.0
CZ A:ARG266 4.6 16.0 1.0
CA A:GLY415 4.6 16.8 1.0
O A:HOH664 4.8 14.8 1.0
NH1 A:ARG266 4.8 12.8 1.0
C A:ASN217 4.8 14.4 1.0
OG1 A:THR414 4.8 22.9 1.0

Magnesium binding site 2 out of 2 in 6ktw

Go back to Magnesium Binding Sites List in 6ktw
Magnesium binding site 2 out of 2 in the Structure of Eanb with Hercynine


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Structure of Eanb with Hercynine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg502

b:17.1
occ:1.00
O A:HOH813 1.8 22.6 1.0
NE2 A:HIS391 1.9 20.5 1.0
NE2 A:HIS74 2.1 16.4 1.0
O A:HOH848 2.3 28.1 1.0
OD2 A:ASP150 2.7 39.3 1.0
CE1 A:HIS391 2.7 20.6 1.0
CD2 A:HIS74 2.9 15.3 1.0
CD2 A:HIS391 2.9 21.3 1.0
CE1 A:HIS74 3.1 12.9 1.0
CB A:ASP150 3.3 20.9 1.0
CG A:ASP150 3.4 33.8 1.0
ND1 A:HIS391 3.8 18.3 1.0
OH A:TYR390 3.8 14.2 1.0
CG A:HIS391 3.9 21.2 1.0
CG A:HIS74 4.1 15.1 1.0
ND1 A:HIS74 4.2 12.5 1.0
N A:GLY77 4.2 16.9 1.0
OH A:TYR61 4.3 11.8 1.0
O A:HOH933 4.5 37.1 1.0
CZ A:TYR390 4.5 16.2 1.0
O A:ALA78 4.5 14.1 1.0
OD1 A:ASP150 4.6 30.8 1.0
CA A:ASP150 4.7 16.9 1.0
C A:ASP150 4.9 18.3 1.0
O A:HOH604 4.9 28.8 1.0
CA A:GLY77 4.9 16.5 1.0
CZ A:TYR61 4.9 14.3 1.0
O A:ILE75 4.9 15.4 1.0

Reference:

R.Cheng, L.Wu, R.Lai, C.Peng, N.Naowarojna, W.Hu, X.Li, S.A.Whelan, N.Lee, J.Lopez, C.Zhao, Y.Yong, J.Xue, X.Jiang, M.W.Grinstaff, Z.Deng, J.Chen, Q.Cui, J.H.Zhou, P.Liu. Single-Step Replacement of An Unreactive C-H Bond By A C-S Bond Using Polysulfide As the Direct Sulfur Source in the Anaerobic Ergothioneine Biosynthesis Acs Catalysis V. 10 8981 2020.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.0C01809
Page generated: Tue Oct 1 09:53:41 2024

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