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Chlorine in PDB 6rel: Crystal Structure of PIZZA6-Sh with CDCL2 Nanocrystal

Protein crystallography data

The structure of Crystal Structure of PIZZA6-Sh with CDCL2 Nanocrystal, PDB code: 6rel was solved by H.Noguchi, D.E.Clarke, J.L.Gryspeerdt, S.D.Feyter, A.R.D.Voet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.41 / 1.08
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 71.642, 71.642, 166.889, 90.00, 90.00, 90.00
R / Rfree (%) 12.2 / 13.8

Other elements in 6rel:

The structure of Crystal Structure of PIZZA6-Sh with CDCL2 Nanocrystal also contains other interesting chemical elements:

Cadmium (Cd) 11 atoms

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of PIZZA6-Sh with CDCL2 Nanocrystal (pdb code 6rel). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the Crystal Structure of PIZZA6-Sh with CDCL2 Nanocrystal, PDB code: 6rel:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in 6rel

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Chlorine binding site 1 out of 12 in the Crystal Structure of PIZZA6-Sh with CDCL2 Nanocrystal


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of PIZZA6-Sh with CDCL2 Nanocrystal within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl309

b:5.5
occ:1.00
 CD A:CD306 2.6 5.0 1.0
CD A:CD305 2.6 5.0 1.0
ND1 A:HIS142 3.3 6.7 1.0
NE2 A:HIS157 3.3 6.3 1.0
CD2 A:HIS157 3.3 6.0 1.0
NE2 A:HIS115 3.5 6.2 1.0
CE1 B:HIS115 3.5 6.5 1.0
CD2 A:HIS115 3.5 6.5 1.0
CL B:CL307 3.5 5.5 1.0
NE2 B:HIS115 3.5 6.5 1.0
CE1 A:HIS142 3.7 7.0 1.0
NE2 B:HIS73 3.8 6.6 1.0
CL A:CL313 3.9 5.4 1.0
CL A:CL310 4.0 5.6 1.0
CE1 A:HIS157 4.1 6.1 1.0
CG2 A:THR140 4.2 8.2 1.0
CG A:HIS157 4.2 5.8 1.0
CE1 B:HIS73 4.5 6.5 1.0
CG A:HIS142 4.5 6.6 1.0
ND1 A:HIS157 4.6 6.4 1.0
CD B:CD301 4.7 5.0 1.0
CE1 A:HIS115 4.8 7.6 1.0
ND1 B:HIS115 4.8 7.3 1.0
CG A:HIS115 4.8 6.5 1.0
CD2 B:HIS115 4.9 7.3 1.0
CD2 B:HIS73 4.9 6.7 1.0

Chlorine binding site 2 out of 12 in 6rel

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Chlorine binding site 2 out of 12 in the Crystal Structure of PIZZA6-Sh with CDCL2 Nanocrystal


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of PIZZA6-Sh with CDCL2 Nanocrystal within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl310

b:5.6
occ:1.00
 CD B:CD301 2.7 5.0 1.0
CD A:CD305 2.8 5.0 1.0
CD A:CD304 2.8 5.0 1.0
CL B:CL305 3.5 5.7 1.0
CL B:CL306 3.6 5.5 1.0
NE2 A:HIS115 3.6 6.2 1.0
CE1 A:HIS58 3.6 6.9 1.0
CL B:CL307 3.7 5.5 1.0
NE2 A:HIS73 3.9 6.3 1.0
CL A:CL311 3.9 5.5 1.0
CL A:CL312 3.9 5.5 1.0
CL A:CL313 3.9 5.4 1.0
CE1 A:HIS73 4.0 6.5 1.0
CE1 A:HIS142 4.0 7.0 1.0
CL A:CL309 4.0 5.5 1.0
CE1 A:HIS115 4.3 7.6 1.0
CD2 A:HIS115 4.3 6.5 1.0
ND1 A:HIS58 4.4 7.0 1.0
NE2 A:HIS58 4.4 6.8 1.0
ND1 A:HIS142 4.7 6.7 1.0
CD A:CD303 4.7 5.1 1.0
CD A:CD306 4.9 5.0 1.0
NE2 A:HIS142 5.0 6.7 1.0

Chlorine binding site 3 out of 12 in 6rel

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Chlorine binding site 3 out of 12 in the Crystal Structure of PIZZA6-Sh with CDCL2 Nanocrystal


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of PIZZA6-Sh with CDCL2 Nanocrystal within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl311

b:5.5
occ:1.00
 CD A:CD304 2.6 5.0 1.0
CD A:CD303 2.6 5.1 1.0
ND1 A:HIS58 3.2 7.0 1.0
NE2 A:HIS73 3.3 6.3 1.0
CD2 A:HIS73 3.4 6.5 1.0
NE2 A:HIS31 3.5 8.8 1.0
CD2 A:HIS31 3.5 8.8 1.0
CL B:CL305 3.6 5.7 1.0
CE1 B:HIS199 3.6 10.1 1.0
CE1 A:HIS58 3.7 6.9 1.0
NE2 B:HIS199 3.7 8.9 1.0
NE2 B:HIS157 3.8 6.3 1.0
CL A:CL310 3.9 5.6 1.0
CL A:CL312 4.0 5.5 1.0
CE1 A:HIS73 4.1 6.5 1.0
CG2 A:THR56 4.2 8.1 1.0
CG A:HIS73 4.2 6.7 1.0
CE1 B:HIS157 4.5 6.4 1.0
CG A:HIS58 4.5 6.1 1.0
ND1 A:HIS73 4.6 6.6 1.0
CE1 A:HIS31 4.7 8.7 1.0
CD B:CD301 4.7 5.0 1.0
CG A:HIS31 4.8 7.5 1.0
ND1 B:HIS199 4.9 8.0 1.0
NE2 A:HIS58 4.9 6.8 1.0
CD2 B:HIS157 5.0 6.6 1.0
CD2 B:HIS199 5.0 8.5 1.0

Chlorine binding site 4 out of 12 in 6rel

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Chlorine binding site 4 out of 12 in the Crystal Structure of PIZZA6-Sh with CDCL2 Nanocrystal


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of PIZZA6-Sh with CDCL2 Nanocrystal within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl312

b:5.5
occ:1.00
 CD B:CD301 2.7 5.0 1.0
CD A:CD303 2.7 5.1 1.0
CD A:CD302 2.8 5.0 1.0
CL B:CL304 3.5 5.5 1.0
CL B:CL308 3.6 5.7 1.0
CE1 A:HIS226 3.6 7.5 1.0
CL B:CL305 3.7 5.7 1.0
NE2 A:HIS31 3.7 8.8 1.0
NE2 A:HIS241 3.9 6.5 1.0
CL A:CL314 3.9 5.5 1.0
CL A:CL310 3.9 5.6 1.0
CL A:CL313 3.9 5.4 1.0
CE1 A:HIS241 4.0 6.0 1.0
CL A:CL311 4.0 5.5 1.0
CE1 A:HIS58 4.0 6.9 1.0
CE1 A:HIS31 4.3 8.7 1.0
ND1 A:HIS226 4.3 6.7 1.0
CD2 A:HIS31 4.4 8.8 1.0
NE2 A:HIS226 4.4 6.5 1.0
ND1 A:HIS58 4.8 7.0 1.0
CD A:CD301 4.8 5.1 1.0
CD A:CD304 4.9 5.0 1.0
NE2 A:HIS58 5.0 6.8 1.0

Chlorine binding site 5 out of 12 in 6rel

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Chlorine binding site 5 out of 12 in the Crystal Structure of PIZZA6-Sh with CDCL2 Nanocrystal


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of PIZZA6-Sh with CDCL2 Nanocrystal within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl313

b:5.4
occ:1.00
 CD B:CD301 2.7 5.0 1.0
CD A:CD301 2.7 5.1 1.0
CD A:CD306 2.8 5.0 1.0
CL B:CL309 3.5 5.6 1.0
CL B:CL307 3.6 5.5 1.0
NE2 A:HIS199 3.6 5.9 1.0
CL B:CL308 3.6 5.7 1.0
CE1 A:HIS142 3.7 7.0 1.0
NE2 A:HIS157 3.9 6.3 1.0
CL A:CL309 3.9 5.5 1.0
CL A:CL312 3.9 5.5 1.0
CL A:CL310 3.9 5.6 1.0
CL A:CL314 4.0 5.5 1.0
CE1 A:HIS226 4.0 7.5 1.0
CE1 A:HIS157 4.0 6.1 1.0
CD2 A:HIS199 4.3 6.0 1.0
ND1 A:HIS142 4.3 6.7 1.0
CE1 A:HIS199 4.3 6.9 1.0
NE2 A:HIS142 4.5 6.7 1.0
ND1 A:HIS226 4.7 6.7 1.0
CD A:CD305 4.8 5.0 1.0
CD A:CD302 4.9 5.0 1.0
NE2 A:HIS226 5.0 6.5 1.0

Chlorine binding site 6 out of 12 in 6rel

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Chlorine binding site 6 out of 12 in the Crystal Structure of PIZZA6-Sh with CDCL2 Nanocrystal


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of PIZZA6-Sh with CDCL2 Nanocrystal within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl314

b:5.5
occ:1.00
 CD A:CD302 2.6 5.0 1.0
CD A:CD301 2.6 5.1 1.0
ND1 A:HIS226 3.3 6.7 1.0
NE2 A:HIS241 3.3 6.5 1.0
CD2 A:HIS241 3.3 6.5 1.0
NE2 A:HIS199 3.5 5.9 1.0
CD2 A:HIS199 3.5 6.0 1.0
CE1 B:HIS31 3.5 7.7 1.0
CL B:CL308 3.6 5.7 1.0
NE2 B:HIS31 3.6 6.8 1.0
CE1 A:HIS226 3.7 7.5 1.0
NE2 B:HIS241 3.8 7.1 1.0
CL A:CL312 3.9 5.5 1.0
CL A:CL313 4.0 5.4 1.0
CE1 A:HIS241 4.1 6.0 1.0
CG2 A:THR224 4.2 8.8 1.0
CG A:HIS241 4.2 5.9 1.0
CE1 B:HIS241 4.5 6.8 1.0
CG A:HIS226 4.5 6.0 1.0
ND1 A:HIS241 4.6 5.8 1.0
CD B:CD301 4.7 5.0 1.0
CE1 A:HIS199 4.8 6.9 1.0
ND1 B:HIS31 4.8 7.8 1.0
CG A:HIS199 4.8 7.0 1.0
CD2 B:HIS241 4.9 6.1 1.0
CD2 B:HIS31 5.0 7.0 1.0
CB A:HIS241 5.0 7.4 1.0

Chlorine binding site 7 out of 12 in 6rel

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Chlorine binding site 7 out of 12 in the Crystal Structure of PIZZA6-Sh with CDCL2 Nanocrystal


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of PIZZA6-Sh with CDCL2 Nanocrystal within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl304

b:5.5
occ:1.00
 CD A:CD302 2.6 5.0 1.0
CD A:CD303 2.6 5.1 1.0
ND1 B:HIS226 3.2 7.0 1.0
NE2 B:HIS241 3.3 7.1 1.0
CD2 B:HIS241 3.3 6.1 1.0
CL A:CL312 3.5 5.5 1.0
CE1 A:HIS31 3.5 8.7 1.0
CD2 B:HIS199 3.5 8.5 1.0
NE2 B:HIS199 3.5 8.9 1.0
NE2 A:HIS31 3.7 8.8 1.0
CE1 B:HIS226 3.7 7.2 1.0
NE2 A:HIS241 3.8 6.5 1.0
CL B:CL308 3.9 5.7 1.0
CL B:CL305 4.0 5.7 1.0
CE1 B:HIS241 4.1 6.8 1.0
CG2 B:THR224 4.2 8.7 1.0
CG B:HIS241 4.2 6.9 1.0
CG B:HIS226 4.5 6.2 1.0
CE1 A:HIS241 4.5 6.0 1.0
ND1 B:HIS241 4.6 7.1 1.0
CD B:CD301 4.7 5.0 1.0
ND1 A:HIS31 4.8 8.5 1.0
CE1 B:HIS199 4.8 10.1 1.0
CG B:HIS199 4.9 7.6 1.0
CD2 A:HIS241 5.0 6.5 1.0
CD2 A:HIS31 5.0 8.8 1.0

Chlorine binding site 8 out of 12 in 6rel

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Chlorine binding site 8 out of 12 in the Crystal Structure of PIZZA6-Sh with CDCL2 Nanocrystal


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of PIZZA6-Sh with CDCL2 Nanocrystal within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl305

b:5.7
occ:1.00
 CD B:CD301 2.7 5.0 1.0
CD A:CD304 2.8 5.0 1.0
CD A:CD303 2.8 5.1 1.0
CL A:CL310 3.5 5.6 1.0
CL A:CL311 3.6 5.5 1.0
CE1 B:HIS142 3.6 6.7 1.0
CL A:CL312 3.7 5.5 1.0
NE2 B:HIS199 3.7 8.9 1.0
CL B:CL306 3.9 5.5 1.0
NE2 B:HIS157 3.9 6.3 1.0
CL B:CL307 3.9 5.5 1.0
CL B:CL308 3.9 5.7 1.0
CE1 B:HIS157 4.0 6.4 1.0
CL B:CL304 4.0 5.5 1.0
CE1 B:HIS226 4.0 7.2 1.0
ND1 B:HIS142 4.3 6.8 1.0
NE2 B:HIS142 4.4 6.6 1.0
CD2 B:HIS199 4.4 8.5 1.0
CE1 B:HIS199 4.4 10.1 1.0
ND1 B:HIS226 4.7 7.0 1.0
CD A:CD305 4.7 5.0 1.0
CD A:CD302 4.9 5.0 1.0
NE2 B:HIS226 5.0 7.0 1.0

Chlorine binding site 9 out of 12 in 6rel

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Chlorine binding site 9 out of 12 in the Crystal Structure of PIZZA6-Sh with CDCL2 Nanocrystal


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of PIZZA6-Sh with CDCL2 Nanocrystal within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl306

b:5.5
occ:1.00
 CD A:CD304 2.6 5.0 1.0
CD A:CD305 2.6 5.0 1.0
ND1 B:HIS142 3.2 6.8 1.0
NE2 B:HIS157 3.3 6.3 1.0
CD2 B:HIS157 3.4 6.6 1.0
NE2 B:HIS115 3.5 6.5 1.0
CE1 A:HIS115 3.5 7.6 1.0
CD2 B:HIS115 3.5 7.3 1.0
CL A:CL310 3.6 5.6 1.0
NE2 A:HIS115 3.6 6.2 1.0
CE1 B:HIS142 3.7 6.7 1.0
NE2 A:HIS73 3.8 6.3 1.0
CL B:CL305 3.9 5.7 1.0
CL B:CL307 4.0 5.5 1.0
CE1 B:HIS157 4.1 6.4 1.0
CG2 B:THR140 4.1 8.6 1.0
CG B:HIS157 4.2 6.0 1.0
CG B:HIS142 4.5 6.0 1.0
CE1 A:HIS73 4.5 6.5 1.0
ND1 B:HIS157 4.6 6.3 1.0
CD B:CD301 4.7 5.0 1.0
CE1 B:HIS115 4.8 6.5 1.0
ND1 A:HIS115 4.8 7.4 1.0
CG B:HIS115 4.8 6.6 1.0
NE2 B:HIS142 4.9 6.6 1.0
CD2 A:HIS115 4.9 6.5 1.0
CD2 A:HIS73 5.0 6.5 1.0

Chlorine binding site 10 out of 12 in 6rel

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Chlorine binding site 10 out of 12 in the Crystal Structure of PIZZA6-Sh with CDCL2 Nanocrystal


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of PIZZA6-Sh with CDCL2 Nanocrystal within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl307

b:5.5
occ:1.00
 CD B:CD301 2.7 5.0 1.0
CD A:CD305 2.7 5.0 1.0
CD A:CD306 2.8 5.0 1.0
CL A:CL309 3.5 5.5 1.0
CL A:CL313 3.6 5.4 1.0
NE2 B:HIS115 3.6 6.5 1.0
CE1 B:HIS58 3.6 6.8 1.0
CL A:CL310 3.7 5.6 1.0
NE2 B:HIS73 3.9 6.6 1.0
CL B:CL309 3.9 5.6 1.0
CL B:CL308 3.9 5.7 1.0
CL B:CL305 3.9 5.7 1.0
CE1 B:HIS142 4.0 6.7 1.0
CL B:CL306 4.0 5.5 1.0
CE1 B:HIS73 4.0 6.5 1.0
CD2 B:HIS115 4.3 7.3 1.0
CE1 B:HIS115 4.3 6.5 1.0
ND1 B:HIS58 4.3 6.3 1.0
NE2 B:HIS58 4.4 6.6 1.0
ND1 B:HIS142 4.7 6.8 1.0
CD A:CD301 4.8 5.1 1.0
NE2 B:HIS142 4.9 6.6 1.0
CD A:CD304 4.9 5.0 1.0

Reference:

H.Noguchi, D.E.Clarke, J.L.Gryspeerdt, S.D.Feyter, A.R.D.Voet. Artificial Beta-Propeller Protein-Based Hydrolases To Be Published.
Page generated: Sat Jul 12 19:20:16 2025

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