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Chlorine in PDB 6rei: Crystal Structure of PIZZA6-S with CD2+

Protein crystallography data

The structure of Crystal Structure of PIZZA6-S with CD2+, PDB code: 6rei 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) 48.73 / 1.50
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 72.018, 72.018, 167.855, 90.00, 90.00, 90.00
R / Rfree (%) 15.1 / 17.8

Other elements in 6rei:

The structure of Crystal Structure of PIZZA6-S with CD2+ also contains other interesting chemical elements:

Cadmium (Cd) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of PIZZA6-S with CD2+ (pdb code 6rei). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of PIZZA6-S with CD2+, PDB code: 6rei:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 6rei

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Chlorine binding site 1 out of 6 in the Crystal Structure of PIZZA6-S with CD2+


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-S with CD2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl307

b:10.2
occ:1.00
 CD A:CD305 2.6 9.9 1.0
CD A:CD304 2.6 9.6 1.0
NE2 A:HIS241 3.4 10.2 1.0
NE2 B:HIS115 3.5 10.7 1.0
CE1 A:HIS241 3.5 9.1 1.0
CE1 B:HIS115 3.5 11.0 1.0
NE2 A:HIS31 3.5 9.9 1.0
CD2 A:HIS31 3.5 9.1 1.0
O B:HOH609 3.5 20.3 1.0
CD2 B:HIS157 3.6 9.8 1.0
NE2 B:HIS157 3.6 10.0 1.0
O B:HOH615 3.6 19.8 1.0
O A:HOH617 3.7 19.0 1.0
O A:HOH613 3.7 18.6 1.0
CG2 A:THR14 3.9 19.6 1.0
OG1 B:THR140 4.0 14.8 1.0
CB B:THR140 4.0 10.5 1.0
CG2 B:THR140 4.3 15.9 1.0
CB A:THR14 4.7 12.3 1.0
CE1 A:HIS31 4.8 10.1 1.0
CD2 A:HIS241 4.8 10.6 1.0
CD2 B:HIS115 4.8 9.8 1.0
ND1 A:HIS241 4.8 10.9 1.0
CG A:HIS31 4.8 9.7 1.0
ND1 B:HIS115 4.8 11.2 1.0
CE1 B:HIS157 4.8 10.8 1.0
O B:HOH438 4.8 27.2 1.0
CG B:HIS157 4.8 10.7 1.0

Chlorine binding site 2 out of 6 in 6rei

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Chlorine binding site 2 out of 6 in the Crystal Structure of PIZZA6-S with CD2+


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-S with CD2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl308

b:9.3
occ:1.00
 CD A:CD306 2.6 9.7 1.0
CD A:CD305 2.6 9.9 1.0
NE2 A:HIS199 3.4 8.1 1.0
NE2 B:HIS157 3.5 10.0 1.0
CD2 A:HIS241 3.5 10.6 1.0
CE1 A:HIS199 3.5 9.5 1.0
NE2 A:HIS241 3.5 10.2 1.0
CD2 B:HIS199 3.5 9.8 1.0
CE1 B:HIS157 3.5 10.8 1.0
NE2 B:HIS199 3.6 10.3 1.0
O A:HOH619 3.6 19.3 1.0
O A:HOH617 3.6 19.0 1.0
O B:HOH609 3.7 20.3 1.0
O B:HOH617 3.7 20.0 1.0
OG1 B:THR182 4.0 26.3 1.0
OG1 A:THR224 4.1 16.9 1.0
CB A:THR224 4.1 14.9 1.0
CG2 A:THR224 4.3 22.3 1.0
CB B:THR182 4.6 14.7 1.0
CE1 A:HIS241 4.8 9.1 1.0
CD2 A:HIS199 4.8 9.7 1.0
CG A:HIS241 4.8 11.0 1.0
ND1 A:HIS199 4.8 10.4 1.0
CD2 B:HIS157 4.8 9.8 1.0
CG B:HIS199 4.8 7.9 1.0
CE1 B:HIS199 4.8 9.9 1.0
ND1 B:HIS157 4.8 9.2 1.0

Chlorine binding site 3 out of 6 in 6rei

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Chlorine binding site 3 out of 6 in the Crystal Structure of PIZZA6-S with CD2+


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-S with CD2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl309

b:10.3
occ:1.00
 CD A:CD301 2.6 9.8 1.0
CD A:CD302 2.6 9.8 1.0
NE2 A:HIS115 3.5 9.8 1.0
NE2 B:HIS241 3.5 10.2 1.0
CE1 A:HIS115 3.5 10.3 1.0
CD2 B:HIS31 3.5 8.5 1.0
O A:HOH616 3.5 21.7 1.0
NE2 B:HIS31 3.5 9.3 1.0
CE1 B:HIS241 3.5 10.8 1.0
O B:HOH608 3.6 18.3 1.0
NE2 A:HIS157 3.6 10.1 1.0
CD2 A:HIS157 3.6 7.7 1.0
O B:HOH613 3.6 21.5 1.0
O A:HOH614 3.6 23.0 1.0
OG1 A:THR140 4.0 16.1 1.0
CG2 B:THR14 4.0 21.6 1.0
CB A:THR140 4.0 13.1 1.0
CG2 A:THR140 4.2 17.3 1.0
CB B:THR14 4.6 16.0 1.0
O A:HOH568 4.7 29.0 1.0
ND1 A:HIS115 4.8 11.7 1.0
CD2 A:HIS115 4.8 9.7 1.0
CE1 B:HIS31 4.8 12.8 1.0
CD2 B:HIS241 4.8 10.3 1.0
CG B:HIS31 4.8 10.1 1.0
CE1 A:HIS157 4.8 10.0 1.0
ND1 B:HIS241 4.8 11.2 1.0
CG A:HIS157 4.9 9.4 1.0

Chlorine binding site 4 out of 6 in 6rei

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Chlorine binding site 4 out of 6 in the Crystal Structure of PIZZA6-S with CD2+


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-S with CD2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl310

b:10.3
occ:1.00
 CD A:CD303 2.6 9.9 1.0
CD A:CD304 2.7 9.6 1.0
NE2 B:HIS73 3.4 9.8 1.0
CE1 B:HIS73 3.5 12.2 1.0
CD2 A:HIS73 3.5 9.7 1.0
NE2 A:HIS31 3.5 9.9 1.0
CE1 A:HIS31 3.5 10.1 1.0
NE2 A:HIS73 3.5 9.8 1.0
O A:HOH613 3.6 18.6 1.0
NE2 B:HIS115 3.6 10.7 1.0
O B:HOH615 3.6 19.8 1.0
CD2 B:HIS115 3.6 9.8 1.0
O A:HOH624 3.7 26.1 1.0
O B:HOH619 3.7 19.8 1.0
OG1 A:THR56 3.9 23.3 1.0
OG1 B:THR98 4.1 18.6 1.0
CB B:THR98 4.1 13.6 1.0
CG2 B:THR98 4.4 18.9 1.0
CB A:THR56 4.4 13.7 1.0
CG A:HIS73 4.8 9.0 1.0
CD2 B:HIS73 4.8 10.4 1.0
ND1 B:HIS73 4.8 11.3 1.0
ND1 A:HIS31 4.8 11.2 1.0
CE1 A:HIS73 4.8 12.9 1.0
CD2 A:HIS31 4.8 9.1 1.0
CE1 B:HIS115 4.9 11.0 1.0
CG B:HIS115 4.9 10.4 1.0
O A:HOH602 5.0 34.0 1.0

Chlorine binding site 5 out of 6 in 6rei

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Chlorine binding site 5 out of 6 in the Crystal Structure of PIZZA6-S with CD2+


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-S with CD2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:9.9
occ:1.00
 CD A:CD306 2.6 9.7 1.0
CD A:CD301 2.6 9.8 1.0
CD2 B:HIS241 3.4 10.3 1.0
NE2 B:HIS199 3.4 10.3 1.0
NE2 A:HIS157 3.5 10.1 1.0
NE2 B:HIS241 3.5 10.2 1.0
CE1 A:HIS157 3.5 10.0 1.0
CE1 B:HIS199 3.5 9.9 1.0
CD2 A:HIS199 3.6 9.7 1.0
NE2 A:HIS199 3.6 8.1 1.0
O B:HOH608 3.7 18.3 1.0
O B:HOH617 3.7 20.0 1.0
O A:HOH619 3.7 19.3 1.0
O A:HOH616 3.7 21.7 1.0
OG1 B:THR224 4.1 18.4 0.6
OG1 A:THR182 4.1 17.9 1.0
OG1 B:THR224 4.2 19.6 0.4
CB A:THR182 4.3 14.3 1.0
CB B:THR224 4.3 14.0 0.4
CG2 B:THR224 4.5 10.4 0.4
CB B:THR224 4.5 13.7 0.6
CG2 A:THR182 4.6 17.3 1.0
CG B:HIS241 4.7 9.2 1.0
CD2 B:HIS199 4.8 9.8 1.0
CE1 B:HIS241 4.8 10.8 1.0
CD2 A:HIS157 4.8 7.7 1.0
ND1 A:HIS157 4.8 10.3 1.0
CE1 A:HIS199 4.8 9.5 1.0
O A:HOH593 4.8 32.6 1.0
ND1 B:HIS199 4.8 11.6 1.0
CG A:HIS199 4.9 9.5 1.0

Chlorine binding site 6 out of 6 in 6rei

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Chlorine binding site 6 out of 6 in the Crystal Structure of PIZZA6-S with CD2+


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-S with CD2+ within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:9.6
occ:1.00
 CD A:CD302 2.6 9.8 1.0
CD A:CD303 2.6 9.9 1.0
NE2 B:HIS31 3.5 9.3 1.0
NE2 A:HIS73 3.5 9.8 1.0
CE1 B:HIS31 3.5 12.8 1.0
NE2 A:HIS115 3.5 9.8 1.0
CD2 A:HIS115 3.5 9.7 1.0
CD2 B:HIS73 3.5 10.4 1.0
CE1 A:HIS73 3.5 12.9 1.0
O B:HOH619 3.6 19.8 1.0
NE2 B:HIS73 3.6 9.8 1.0
O A:HOH624 3.7 26.1 1.0
O A:HOH614 3.7 23.0 1.0
O B:HOH613 3.7 21.5 1.0
OG1 A:THR98 4.1 20.4 1.0
OG1 B:THR56 4.2 20.1 1.0
CB B:THR56 4.2 14.2 1.0
CB A:THR98 4.3 15.8 1.0
CG2 B:THR56 4.5 21.9 1.0
CG2 A:THR98 4.6 24.5 1.0
O A:HOH402 4.8 32.9 1.0
CE1 A:HIS115 4.8 10.3 1.0
ND1 B:HIS31 4.8 10.8 1.0
CD2 A:HIS73 4.8 9.7 1.0
CD2 B:HIS31 4.8 8.5 1.0
CE1 B:HIS73 4.8 12.2 1.0
CG B:HIS73 4.8 11.8 1.0
CG A:HIS115 4.8 10.4 1.0
ND1 A:HIS73 4.8 11.4 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 19:19:41 2025

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