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Chlorine in PDB 4rfb: 1.93 Angstrom Crystal Structure of Superantigen-Like Protein From Staphylococcus Aureus in Complex with Sialyl-Lewis X.

Protein crystallography data

The structure of 1.93 Angstrom Crystal Structure of Superantigen-Like Protein From Staphylococcus Aureus in Complex with Sialyl-Lewis X., PDB code: 4rfb was solved by G.Minasov, S.Nocadello, L.Shuvalova, E.V.Filippova, A.Halavaty, I.Dubrovska, F.Bagnoli, F.Falugi, M.Bottomley, G.Grandi, W.F.Anderson, Center For Structural Genomics Of Infectious Diseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.83 / 1.93
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 42.640, 108.199, 167.655, 90.00, 90.00, 90.00
R / Rfree (%) 16.9 / 21.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the 1.93 Angstrom Crystal Structure of Superantigen-Like Protein From Staphylococcus Aureus in Complex with Sialyl-Lewis X. (pdb code 4rfb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the 1.93 Angstrom Crystal Structure of Superantigen-Like Protein From Staphylococcus Aureus in Complex with Sialyl-Lewis X., PDB code: 4rfb:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 4rfb

Go back to Chlorine Binding Sites List in 4rfb
Chlorine binding site 1 out of 6 in the 1.93 Angstrom Crystal Structure of Superantigen-Like Protein From Staphylococcus Aureus in Complex with Sialyl-Lewis X.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 1.93 Angstrom Crystal Structure of Superantigen-Like Protein From Staphylococcus Aureus in Complex with Sialyl-Lewis X. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl305

b:41.1
occ:1.00
 O4 D:FUC302 3.2 31.2 1.0
ND2 A:ASN225 3.4 32.8 1.0
O5 D:FUC302 3.6 31.7 1.0
NZ A:LYS192 3.8 40.2 1.0
CB A:ASN225 3.8 24.1 1.0
CB A:VAL190 3.9 21.4 1.0
CG2 A:VAL190 3.9 22.7 1.0
C2 D:FUC302 3.9 35.8 1.0
CG1 A:VAL190 4.1 23.2 1.0
CG A:ASN225 4.1 27.3 1.0
C1 D:FUC302 4.1 34.4 1.0
C4 D:FUC302 4.2 34.5 1.0
C5 D:FUC302 4.2 33.2 1.0
C6 D:FUC302 4.2 35.3 1.0
CD A:LYS192 4.4 36.5 1.0
CE A:LYS192 4.4 41.1 1.0
C3 D:FUC302 4.6 34.2 1.0
OE1 A:GLU227 4.7 34.7 0.5
O3 D:FUC302 5.0 35.5 1.0

Chlorine binding site 2 out of 6 in 4rfb

Go back to Chlorine Binding Sites List in 4rfb
Chlorine binding site 2 out of 6 in the 1.93 Angstrom Crystal Structure of Superantigen-Like Protein From Staphylococcus Aureus in Complex with Sialyl-Lewis X.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 1.93 Angstrom Crystal Structure of Superantigen-Like Protein From Staphylococcus Aureus in Complex with Sialyl-Lewis X. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl306

b:31.2
occ:1.00
 O6 A:GAL303 3.0 23.6 1.0
O A:HOH496 3.1 22.4 1.0
N A:GLU202 3.2 20.0 1.0
NH1 A:ARG211 3.2 19.2 1.0
CA A:PHE201 3.7 19.0 1.0
C6 A:GAL303 3.9 24.7 1.0
CE A:LYS205 3.9 32.8 1.0
C A:PHE201 3.9 19.5 1.0
NH2 A:ARG169 4.1 23.1 1.0
CB A:GLU202 4.1 26.2 1.0
O A:THR200 4.1 18.3 1.0
CD1 A:LEU207 4.1 21.2 1.0
CA A:GLU202 4.2 22.4 1.0
O A:GLU202 4.2 20.2 1.0
CA A:LEU207 4.2 23.0 1.0
CG A:LYS205 4.4 31.3 1.0
CB A:PHE201 4.5 18.4 1.0
CZ A:ARG211 4.5 19.6 1.0
CG A:GLU202 4.5 32.6 1.0
NZ A:LYS205 4.6 32.6 1.0
O A:LYS206 4.6 24.4 1.0
C A:GLU202 4.7 20.9 1.0
N A:LEU207 4.7 23.5 1.0
OE1 A:GLN208 4.7 39.4 1.0
O A:LYS205 4.7 25.4 1.0
N A:PHE201 4.7 18.5 1.0
CD A:LYS205 4.8 35.7 1.0
CD1 A:PHE201 4.8 19.3 1.0
C A:THR200 4.8 19.1 1.0
C A:LYS206 4.8 25.8 1.0
C5 A:GAL303 4.9 23.3 1.0
CB A:LEU207 4.9 22.9 1.0
N A:GLN208 5.0 22.5 1.0

Chlorine binding site 3 out of 6 in 4rfb

Go back to Chlorine Binding Sites List in 4rfb
Chlorine binding site 3 out of 6 in the 1.93 Angstrom Crystal Structure of Superantigen-Like Protein From Staphylococcus Aureus in Complex with Sialyl-Lewis X.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of 1.93 Angstrom Crystal Structure of Superantigen-Like Protein From Staphylococcus Aureus in Complex with Sialyl-Lewis X. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl305

b:30.3
occ:1.00
 N A:GLY112 3.1 25.0 1.0
N B:GLY112 3.1 27.6 1.0
OG1 B:THR109 3.2 27.4 1.0
OG1 A:THR109 3.5 29.6 0.6
N A:ASN111 3.6 21.5 1.0
N B:ASN111 3.6 26.6 1.0
O B:THR109 3.7 26.2 1.0
CA A:GLY112 3.8 26.8 1.0
O A:THR109 3.8 24.2 0.4
CA B:GLY112 3.8 29.9 1.0
CG2 A:THR109 3.8 30.2 0.4
C B:THR109 3.8 24.3 1.0
O A:THR109 3.9 23.1 0.6
CB B:THR109 4.0 27.3 1.0
C A:THR109 4.0 25.5 0.4
C A:VAL110 4.1 21.4 1.0
C B:VAL110 4.1 25.7 1.0
C A:ASN111 4.1 24.7 1.0
N B:VAL110 4.1 22.2 1.0
C A:THR109 4.1 25.0 0.6
CA A:ASN111 4.1 23.5 1.0
C B:ASN111 4.1 29.9 1.0
CA A:VAL110 4.2 21.2 1.0
CA B:VAL110 4.2 23.4 1.0
CA B:ASN111 4.2 29.3 1.0
N A:VAL110 4.3 23.4 1.0
CB A:THR109 4.3 30.6 0.4
CB A:THR109 4.3 29.8 0.6
CA B:THR109 4.6 24.9 1.0
O B:VAL110 4.8 24.8 1.0
C B:GLY112 4.9 28.7 1.0
CA A:THR109 4.9 28.0 0.4
O A:VAL110 4.9 21.0 1.0
CA A:THR109 4.9 27.2 0.6
C A:GLY112 4.9 26.7 1.0

Chlorine binding site 4 out of 6 in 4rfb

Go back to Chlorine Binding Sites List in 4rfb
Chlorine binding site 4 out of 6 in the 1.93 Angstrom Crystal Structure of Superantigen-Like Protein From Staphylococcus Aureus in Complex with Sialyl-Lewis X.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of 1.93 Angstrom Crystal Structure of Superantigen-Like Protein From Staphylococcus Aureus in Complex with Sialyl-Lewis X. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl306

b:33.1
occ:1.00
 O B:HOH495 3.1 19.5 1.0
O6 B:GAL303 3.1 24.3 1.0
N B:GLU202 3.1 18.7 1.0
NH1 B:ARG211 3.2 19.5 1.0
CA B:PHE201 3.6 19.5 1.0
CE B:LYS205 3.8 45.2 1.0
C B:PHE201 3.8 19.2 1.0
C6 B:GAL303 4.0 24.6 1.0
O B:THR200 4.0 19.2 1.0
CB B:GLU202 4.1 26.5 1.0
O B:GLU202 4.1 19.2 1.0
CA B:GLU202 4.1 19.6 1.0
NH2 B:ARG169 4.1 20.2 1.0
CG B:LYS205 4.2 40.2 1.0
CD1 B:LEU207 4.3 20.3 1.0
CB B:PHE201 4.4 18.7 1.0
CA B:LEU207 4.4 18.5 1.0
CG B:GLU202 4.4 29.9 1.0
C B:GLU202 4.6 19.9 1.0
CZ B:ARG211 4.6 20.1 1.0
N B:PHE201 4.6 18.7 1.0
CD B:LYS205 4.6 47.0 1.0
O B:LYS205 4.7 21.6 1.0
C B:THR200 4.7 19.8 1.0
O B:LYS206 4.8 19.9 1.0
N B:LEU207 4.8 18.9 1.0
CD1 B:PHE201 4.8 18.2 1.0
C5 B:GAL303 4.9 24.9 1.0
NZ B:LYS205 4.9 42.4 1.0

Chlorine binding site 5 out of 6 in 4rfb

Go back to Chlorine Binding Sites List in 4rfb
Chlorine binding site 5 out of 6 in the 1.93 Angstrom Crystal Structure of Superantigen-Like Protein From Staphylococcus Aureus in Complex with Sialyl-Lewis X.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of 1.93 Angstrom Crystal Structure of Superantigen-Like Protein From Staphylococcus Aureus in Complex with Sialyl-Lewis X. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl305

b:37.8
occ:1.00
 O C:HOH432 3.0 30.5 1.0
NZ C:LYS74 3.2 29.6 1.0
N C:LYS55 3.8 30.0 1.0
CB C:LYS55 3.8 35.9 1.0
O C:LYS55 4.0 30.9 1.0
CA C:LYS55 4.2 32.7 1.0
O C:GLU53 4.2 25.6 1.0
O C:HOH413 4.3 27.2 1.0
C C:LYS55 4.4 31.3 1.0
CE C:LYS55 4.5 48.7 1.0
CG C:LYS55 4.6 39.6 1.0
CE C:LYS74 4.7 30.4 1.0
C C:LEU54 4.9 30.8 1.0

Chlorine binding site 6 out of 6 in 4rfb

Go back to Chlorine Binding Sites List in 4rfb
Chlorine binding site 6 out of 6 in the 1.93 Angstrom Crystal Structure of Superantigen-Like Protein From Staphylococcus Aureus in Complex with Sialyl-Lewis X.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of 1.93 Angstrom Crystal Structure of Superantigen-Like Protein From Staphylococcus Aureus in Complex with Sialyl-Lewis X. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl305

b:34.2
occ:1.00
 N D:GLY112 3.1 28.7 1.0
N C:GLY112 3.2 28.9 1.0
OG1 D:THR109 3.4 33.2 1.0
CA D:GLY112 3.6 31.8 1.0
OG1 C:THR109 3.7 26.5 0.6
N D:ASN111 3.7 25.0 1.0
O C:THR109 3.7 25.0 0.4
N C:ASN111 3.7 25.7 1.0
CA C:GLY112 3.8 31.0 1.0
O D:THR109 3.8 26.2 1.0
O C:THR109 3.9 24.8 0.6
C D:THR109 4.0 26.6 1.0
CG2 C:THR109 4.1 25.7 0.4
C D:VAL110 4.1 24.8 1.0
C C:THR109 4.1 25.1 0.4
C D:ASN111 4.1 28.0 1.0
C C:THR109 4.2 25.2 0.6
N D:VAL110 4.2 25.0 1.0
CA D:VAL110 4.2 23.5 1.0
CB D:THR109 4.2 30.5 1.0
C C:VAL110 4.2 24.2 1.0
C C:ASN111 4.2 29.2 1.0
CA D:ASN111 4.2 27.1 1.0
CA C:ASN111 4.3 28.0 1.0
CA C:VAL110 4.3 24.0 1.0
N C:VAL110 4.3 24.2 1.0
CB C:THR109 4.4 26.0 0.4
CB C:THR109 4.5 26.2 0.6
C D:GLY112 4.7 32.2 1.0
CA D:THR109 4.7 27.6 1.0
O D:VAL110 4.8 25.6 1.0
C C:GLY112 4.9 30.3 1.0
CA C:THR109 4.9 25.0 0.4
N D:ARG113 4.9 32.1 1.0
CA C:THR109 5.0 25.1 0.6

Reference:

G.Minasov, S.Nocadello, L.Shuvalova, E.V.Filippova, A.Halavaty, I.Dubrovska, F.Bagnoli, F.Falugi, M.Bottomley, G.Grandi, W.F.Anderson, Center For Structural Genomics Of Infectious Diseases(Csgid). 1.93 Angstrom Crystal Structure of Superantigen-Like Protein From Staphylococcus Aureus in Complex with Sialyl-Lewis X. To Be Published.
Page generated: Fri Jul 26 01:13:46 2024

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