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

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy