Chlorine in PDB 6ku2: The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412

Protein crystallography data

The structure of The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412, PDB code: 6ku2 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) 47.34 / 2.34
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 62.683, 88.240, 90.771, 90.00, 90.35, 90.00
R / Rfree (%) 17.1 / 22.8

Other elements in 6ku2:

The structure of The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412 also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms
Zinc (Zn) 2 atoms
Bromine (Br) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412 (pdb code 6ku2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412, PDB code: 6ku2:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 6ku2

Go back to Chlorine Binding Sites List in 6ku2
Chlorine binding site 1 out of 3 in the The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:34.9
occ:1.00
NH1 A:ARG341 3.0 35.9 1.0
OH A:TYR411 3.1 23.6 1.0
N A:ILE362 3.3 26.2 1.0
O A:HOH734 3.4 31.5 1.0
CA A:ARG361 3.5 28.1 1.0
SG A:CYS339 3.5 24.2 1.0
CB A:ARG361 3.5 29.6 1.0
CE2 A:TYR411 3.6 21.6 1.0
CZ A:TYR411 3.8 21.1 1.0
CD A:ARG341 3.8 29.8 1.0
C A:ARG361 3.9 28.9 1.0
CZ A:ARG341 4.0 33.6 1.0
CG1 A:ILE362 4.2 24.9 1.0
CB A:ILE362 4.3 24.3 1.0
CB A:CYS339 4.3 24.0 1.0
NE A:ARG341 4.3 31.5 1.0
CA A:ILE362 4.4 26.6 1.0
O A:GLY360 4.5 29.5 1.0
CE3 A:TRP440 4.6 33.9 1.0
N A:ARG361 4.7 30.1 1.0
CD1 A:ILE362 4.8 25.0 1.0
CB A:TRP440 4.8 27.6 1.0
CD2 A:TYR411 4.8 21.7 1.0
CG A:ARG361 5.0 31.6 1.0
O A:ILE362 5.0 29.5 1.0

Chlorine binding site 2 out of 3 in 6ku2

Go back to Chlorine Binding Sites List in 6ku2
Chlorine binding site 2 out of 3 in the The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl502

b:50.1
occ:1.00
N E:ARG191 3.5 31.4 1.0
N E:ASN190 3.5 30.7 1.0
C E:ARG189 3.6 31.4 1.0
CG E:ARG191 3.7 33.6 1.0
O E:HOH713 3.7 37.3 1.0
O E:ARG189 3.8 35.6 1.0
CA E:ASN190 4.0 31.0 1.0
CA E:ARG189 4.2 33.0 1.0
C E:ASN190 4.2 30.4 1.0
CB E:ARG191 4.3 32.2 1.0
CA E:ARG191 4.5 32.0 1.0
CD E:ARG191 4.6 36.3 1.0
CB E:ARG189 4.8 35.0 1.0
OD2 E:ASP206 5.0 37.4 1.0

Chlorine binding site 3 out of 3 in 6ku2

Go back to Chlorine Binding Sites List in 6ku2
Chlorine binding site 3 out of 3 in the The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Structure of Eanb/Y353A Complex with Ergothioneine Covalent Linked with Persulfide CYS412 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl504

b:41.3
occ:1.00
OH E:TYR411 3.0 33.0 1.0
NH1 E:ARG341 3.1 41.0 1.0
N E:ILE362 3.3 38.9 1.0
SG E:CYS339 3.3 39.1 1.0
CA E:ARG361 3.5 42.7 1.0
CB E:ARG361 3.5 41.8 1.0
CE2 E:TYR411 3.6 35.6 1.0
CZ E:TYR411 3.7 33.6 1.0
CD E:ARG341 3.7 38.1 1.0
C E:ARG361 3.9 43.5 1.0
CZ E:ARG341 4.0 38.9 1.0
CB E:CYS339 4.2 36.9 1.0
NE E:ARG341 4.3 42.4 1.0
CG1 E:ILE362 4.3 33.5 1.0
CB E:ILE362 4.4 34.9 1.0
CA E:ILE362 4.4 37.6 1.0
O E:GLY360 4.5 46.1 1.0
CE3 E:TRP440 4.5 43.1 1.0
N E:ARG361 4.7 44.6 1.0
CD2 E:TYR411 4.8 36.1 1.0
O E:ILE362 4.9 41.4 1.0
CD1 E:ILE362 4.9 33.7 1.0
CB E:TRP440 5.0 40.1 1.0
CG E:ARG361 5.0 45.5 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: Sat Dec 12 13:14:50 2020

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