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Chlorine in PDB 6ktv: The Structure of Eanb Complex with Hercynine and Persulfided CYS412

Protein crystallography data

The structure of The Structure of Eanb Complex with Hercynine and Persulfided CYS412, PDB code: 6ktv 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) 45.70 / 2.20
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 88.675, 112.819, 60.615, 90.00, 90.00, 90.00
R / Rfree (%) 17 / 19.9

Other elements in 6ktv:

The structure of The Structure of Eanb Complex with Hercynine and Persulfided CYS412 also contains other interesting chemical elements:

Nickel (Ni) 1 atom
Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Structure of Eanb Complex with Hercynine and Persulfided CYS412 (pdb code 6ktv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the The Structure of Eanb Complex with Hercynine and Persulfided CYS412, PDB code: 6ktv:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 6ktv

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Chlorine binding site 1 out of 8 in the The Structure of Eanb Complex with Hercynine and Persulfided 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 Complex with Hercynine and Persulfided CYS412 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:36.5
occ:1.00
 OH A:TYR411 3.0 29.2 1.0
N A:ILE362 3.2 36.5 1.0
NH1 A:ARG341 3.2 31.9 1.0
CA A:ARG361 3.5 35.0 1.0
CE2 A:TYR411 3.5 31.2 1.0
SG A:CYS339 3.5 34.3 1.0
CD A:ARG341 3.7 32.1 1.0
CB A:ARG361 3.7 29.4 1.0
CZ A:TYR411 3.7 29.4 1.0
C A:ARG361 3.8 39.1 1.0
CG1 A:ILE362 4.0 35.4 1.0
CB A:ILE362 4.1 35.7 1.0
CA A:ILE362 4.2 31.6 1.0
CZ A:ARG341 4.3 33.2 1.0
CB A:CYS339 4.4 23.6 1.0
O A:GLY360 4.4 32.6 1.0
NE A:ARG341 4.4 35.4 1.0
CE3 A:TRP440 4.6 37.9 1.0
N A:ARG361 4.7 32.7 1.0
CD2 A:TYR411 4.8 30.4 1.0
CD1 A:ILE362 4.8 33.7 1.0
O A:ILE362 4.9 33.6 1.0
CG A:ARG341 4.9 32.5 1.0
CB A:TRP440 4.9 32.4 1.0

Chlorine binding site 2 out of 8 in 6ktv

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Chlorine binding site 2 out of 8 in the The Structure of Eanb Complex with Hercynine and Persulfided 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 Complex with Hercynine and Persulfided CYS412 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl504

b:27.7
occ:1.00
 O A:HOH749 3.0 29.8 1.0
NH1 A:ARG381 3.2 25.5 1.0
N A:HIS261 3.3 23.6 1.0
C A:ALA259 3.4 27.6 1.0
N A:ILE262 3.5 28.7 1.0
CA A:ALA259 3.5 28.2 1.0
N A:GLY260 3.6 30.2 1.0
CG1 A:ILE262 3.7 31.4 1.0
NH2 A:ARG381 3.7 28.6 1.0
CB A:HIS261 3.7 24.9 1.0
O A:ALA259 3.8 27.4 1.0
CD1 A:PHE245 3.8 25.0 1.0
CA A:HIS261 3.8 26.8 1.0
CZ A:ARG381 3.9 33.3 1.0
CB A:ALA259 4.0 26.3 1.0
C A:HIS261 4.1 28.4 1.0
C A:GLY260 4.2 25.2 1.0
CD1 A:ILE262 4.3 27.9 1.0
CB A:PHE245 4.3 28.3 1.0
CB A:ILE262 4.5 31.9 1.0
CA A:GLY260 4.5 24.1 1.0
CA A:PHE245 4.5 33.5 1.0
CA A:ILE262 4.6 26.9 1.0
CG A:PHE245 4.6 28.5 1.0
O A:ALA258 4.6 29.5 1.0
CE1 A:PHE245 4.8 34.2 1.0
N A:ALA259 4.8 27.8 1.0
O A:HOH718 5.0 32.3 1.0
N A:PHE245 5.0 26.4 1.0

Chlorine binding site 3 out of 8 in 6ktv

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Chlorine binding site 3 out of 8 in the The Structure of Eanb Complex with Hercynine and Persulfided 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 Complex with Hercynine and Persulfided CYS412 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl505

b:57.7
occ:1.00
 N A:ASN156 3.2 24.3 1.0
CG A:ASN156 3.2 32.8 1.0
OD1 A:ASN156 3.4 40.6 1.0
N A:TYR155 3.4 26.4 1.0
O A:GLU153 3.4 31.9 1.0
CB A:ASN156 3.5 27.1 1.0
CD2 A:TYR155 3.6 28.5 1.0
ND2 A:ASN156 3.7 40.2 1.0
C A:GLN154 3.7 27.6 1.0
CE2 A:TYR155 3.7 30.6 1.0
CA A:GLN154 3.7 25.8 1.0
CA A:ASN156 3.9 25.0 1.0
CG A:TYR155 4.0 31.2 1.0
CZ A:TYR155 4.2 33.2 1.0
C A:TYR155 4.2 29.0 1.0
CA A:TYR155 4.2 29.9 1.0
C A:GLU153 4.3 34.1 1.0
OE1 A:GLN154 4.4 37.5 1.0
O A:GLN154 4.4 25.8 1.0
CD1 A:TYR155 4.4 21.1 1.0
N A:GLN154 4.4 32.3 1.0
O A:HOH746 4.5 39.8 1.0
CE1 A:TYR155 4.5 27.5 1.0
CB A:TYR155 4.7 24.3 1.0
OE1 A:GLU175 4.8 40.3 1.0
OH A:TYR155 4.9 32.6 1.0
CB A:GLN154 4.9 25.6 1.0
CD A:GLN154 4.9 36.0 1.0
O A:LEU152 4.9 27.1 1.0

Chlorine binding site 4 out of 8 in 6ktv

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Chlorine binding site 4 out of 8 in the The Structure of Eanb Complex with Hercynine and Persulfided CYS412


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Structure of Eanb Complex with Hercynine and Persulfided CYS412 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl506

b:66.1
occ:1.00
 O A:VAL50 3.6 33.8 1.0
O A:HOH631 3.6 36.5 1.0
O A:SER47 3.7 40.4 1.0
N A:GLY46 4.1 40.5 1.0
O A:GLY77 4.4 27.4 1.0
CA A:GLY46 4.4 46.1 1.0
N A:SER47 4.6 38.0 1.0
C A:VAL50 4.7 30.5 1.0
C A:GLY46 4.7 44.1 1.0
C A:SER47 4.8 41.0 1.0
CG1 A:ILE52 4.9 25.2 1.0
CD1 A:ILE52 4.9 20.2 1.0
CA A:GLY77 4.9 23.4 1.0
C A:GLY77 4.9 28.1 1.0
O A:HOH636 5.0 45.1 1.0

Chlorine binding site 5 out of 8 in 6ktv

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Chlorine binding site 5 out of 8 in the The Structure of Eanb Complex with Hercynine and Persulfided CYS412


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of The Structure of Eanb Complex with Hercynine and Persulfided CYS412 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl507

b:65.5
occ:1.00
 N A:PHE254 3.3 30.2 1.0
O A:HOH722 3.6 34.8 1.0
CB A:ASP252 3.7 44.3 1.0
O A:PHE254 3.7 29.7 1.0
O A:HOH775 3.8 42.5 1.0
N A:GLU253 3.8 36.0 1.0
CB A:PHE254 3.9 36.1 1.0
CA A:PHE254 3.9 36.7 1.0
C A:PHE254 4.0 33.8 1.0
CD2 A:PHE254 4.3 31.9 1.0
C A:GLU253 4.3 35.6 1.0
CA A:GLU253 4.4 33.7 1.0
CG A:ASP252 4.4 53.5 1.0
C A:ASP252 4.5 36.7 1.0
CB A:GLU253 4.5 30.5 1.0
CA A:ASP252 4.6 43.4 1.0
CG A:PHE254 4.6 34.0 1.0
CL A:CL508 4.8 68.8 1.0
OD1 A:ASP252 4.9 51.2 1.0
N A:PRO255 4.9 37.0 1.0

Chlorine binding site 6 out of 8 in 6ktv

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Chlorine binding site 6 out of 8 in the The Structure of Eanb Complex with Hercynine and Persulfided CYS412


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of The Structure of Eanb Complex with Hercynine and Persulfided CYS412 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl508

b:68.8
occ:1.00
 O A:HOH775 2.7 42.5 1.0
O A:HOH689 3.6 42.7 1.0
ND2 A:ASN190 3.9 26.5 1.0
O A:HOH664 4.2 35.5 1.0
CB A:SER257 4.2 28.6 1.0
O A:HOH699 4.5 35.4 1.0
C A:SER257 4.5 27.2 1.0
CB A:ALA258 4.6 28.2 1.0
O A:SER257 4.6 27.8 1.0
N A:ALA258 4.7 29.8 1.0
CG A:ASN190 4.7 27.1 1.0
CL A:CL507 4.8 65.5 1.0
CA A:ALA258 4.9 32.4 1.0

Chlorine binding site 7 out of 8 in 6ktv

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Chlorine binding site 7 out of 8 in the The Structure of Eanb Complex with Hercynine and Persulfided CYS412


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of The Structure of Eanb Complex with Hercynine and Persulfided CYS412 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl509

b:60.5
occ:1.00
 CD A:PRO174 4.0 29.6 1.0
CA A:TRP163 4.0 23.0 1.0
N A:TRP163 4.1 32.2 1.0
CB A:TRP163 4.2 26.5 1.0
C A:GLU162 4.4 32.4 1.0
CG A:PRO174 4.4 32.4 1.0
O A:GLU162 4.5 34.4 1.0
CD1 A:TRP163 4.5 29.3 1.0
CB A:GLU162 4.6 30.2 1.0
CG A:TRP163 4.8 26.1 1.0
SD A:MET66 4.9 48.1 1.0
CG2 A:ILE173 5.0 33.2 1.0
O A:HOH782 5.0 47.5 1.0
CE A:MET66 5.0 32.2 1.0

Chlorine binding site 8 out of 8 in 6ktv

Go back to Chlorine Binding Sites List in 6ktv
Chlorine binding site 8 out of 8 in the The Structure of Eanb Complex with Hercynine and Persulfided CYS412


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of The Structure of Eanb Complex with Hercynine and Persulfided CYS412 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl510

b:58.0
occ:1.00
 O A:TRP430 3.2 30.4 1.0
CG2 A:VAL433 3.4 23.9 1.0
O A:HOH655 3.4 37.4 1.0
O A:PRO431 3.5 28.4 1.0
N A:VAL433 3.6 24.7 1.0
C A:PRO431 3.6 28.3 1.0
O A:VAL433 3.9 24.9 1.0
N A:ARG432 4.0 23.1 1.0
O A:HOH707 4.0 38.7 1.0
CE1 A:PHE319 4.1 31.6 1.0
CD1 A:LEU426 4.2 38.3 1.0
CA A:PRO431 4.2 25.5 1.0
C A:TRP430 4.3 25.2 1.0
CA A:ARG432 4.3 27.6 1.0
O A:HOH733 4.4 43.8 1.0
CA A:VAL433 4.4 25.9 1.0
C A:ARG432 4.4 24.9 1.0
CB A:VAL433 4.5 33.1 1.0
C A:VAL433 4.6 28.4 1.0
N A:PRO431 4.7 29.2 1.0
CD1 A:PHE319 4.8 30.9 1.0
O A:HOH626 4.8 36.5 1.0
CZ A:PHE319 5.0 27.4 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: Sat Jul 12 16:21:59 2025

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