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Chlorine in PDB 4q4y: Crystal Structure of Coxsackievirus A24V Soaked with Disialyllacto-N- Tetraose (Dslnt)

Protein crystallography data

The structure of Crystal Structure of Coxsackievirus A24V Soaked with Disialyllacto-N- Tetraose (Dslnt), PDB code: 4q4y was solved by G.Zocher, T.Stehle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.78 / 1.88
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 304.479, 365.298, 366.488, 90.00, 90.00, 90.00
R / Rfree (%) 15.7 / n/a

Other elements in 4q4y:

The structure of Crystal Structure of Coxsackievirus A24V Soaked with Disialyllacto-N- Tetraose (Dslnt) also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Calcium (Ca) 5 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Coxsackievirus A24V Soaked with Disialyllacto-N- Tetraose (Dslnt) (pdb code 4q4y). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Crystal Structure of Coxsackievirus A24V Soaked with Disialyllacto-N- Tetraose (Dslnt), PDB code: 4q4y:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 4q4y

Go back to Chlorine Binding Sites List in 4q4y
Chlorine binding site 1 out of 7 in the Crystal Structure of Coxsackievirus A24V Soaked with Disialyllacto-N- Tetraose (Dslnt)


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 Coxsackievirus A24V Soaked with Disialyllacto-N- Tetraose (Dslnt) within 5.0Å range:
probe atom residue distance (Å) B Occ
1:Cl5007

b:23.4
occ:1.00
 O 1:HOH6198 3.2 20.2 1.0
N 1:GLU249 3.2 20.9 1.0
CA 1:ASN248 3.7 20.4 1.0
C 1:ASN248 4.0 21.3 1.0
CB 1:GLU249 4.0 25.8 1.0
CG 1:GLU249 4.2 30.2 1.0
CA 1:GLU249 4.2 23.0 1.0
CB 1:ASN248 4.2 20.0 1.0
OE1 1:GLU249 4.5 44.6 1.0
O 1:VAL247 4.8 21.1 1.0
CD 1:GLU249 4.8 39.8 1.0
N 1:ASN248 4.9 20.0 1.0
O 1:GLU249 4.9 21.1 1.0
CG 1:ASN248 4.9 20.9 1.0
ND2 1:ASN248 4.9 19.9 1.0

Chlorine binding site 2 out of 7 in 4q4y

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Chlorine binding site 2 out of 7 in the Crystal Structure of Coxsackievirus A24V Soaked with Disialyllacto-N- Tetraose (Dslnt)


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 Coxsackievirus A24V Soaked with Disialyllacto-N- Tetraose (Dslnt) within 5.0Å range:
probe atom residue distance (Å) B Occ
1:Cl5008

b:28.6
occ:1.00
 O 1:HOH6057 3.1 27.0 1.0
NH2 1:ARG245 3.3 20.8 1.0
CZ 1:ARG245 4.2 20.2 1.0
NH1 1:ARG245 4.3 20.8 1.0
N 1:GLN178 4.3 20.8 1.0
C 1:TRP177 4.3 21.0 1.0
CB 1:TRP177 4.4 20.2 1.0
O 1:TRP177 4.4 20.6 1.0
CA 1:GLN178 4.5 22.6 1.0
O 1:HOH6068 4.9 33.6 1.0
CB 1:GLN178 4.9 25.7 1.0
CA 1:TRP177 5.0 20.3 1.0

Chlorine binding site 3 out of 7 in 4q4y

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Chlorine binding site 3 out of 7 in the Crystal Structure of Coxsackievirus A24V Soaked with Disialyllacto-N- Tetraose (Dslnt)


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 Coxsackievirus A24V Soaked with Disialyllacto-N- Tetraose (Dslnt) within 5.0Å range:
probe atom residue distance (Å) B Occ
1:Cl5009

b:42.7
occ:1.00
 NZ 3:LYS92 3.1 45.1 1.0
N 1:GLU300 3.3 24.5 1.0
O 1:HOH6060 3.4 38.5 1.0
CG2 1:THR304 3.6 32.3 1.0
CA 1:VAL299 3.6 24.9 1.0
CB 1:VAL299 3.9 26.4 1.0
CE 3:LYS92 3.9 41.3 1.0
C 1:VAL299 4.0 24.1 1.0
CG1 1:VAL299 4.1 30.7 1.0
CB 1:GLU300 4.1 34.9 1.0
CD 3:LYS92 4.2 38.1 1.0
CB 1:THR304 4.3 31.4 1.0
CA 1:GLU300 4.4 28.6 1.0
OG1 1:THR304 4.5 31.0 1.0
O 1:ALA298 4.6 25.8 1.0
O 1:HOH6221 4.6 45.2 1.0
N 1:VAL299 4.8 23.8 1.0

Chlorine binding site 4 out of 7 in 4q4y

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Chlorine binding site 4 out of 7 in the Crystal Structure of Coxsackievirus A24V Soaked with Disialyllacto-N- Tetraose (Dslnt)


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 Coxsackievirus A24V Soaked with Disialyllacto-N- Tetraose (Dslnt) within 5.0Å range:
probe atom residue distance (Å) B Occ
1:Cl5010

b:40.4
occ:1.00
 N 2:THR270 3.3 30.4 1.0
N 1:ASP221 3.4 33.8 1.0
CA 2:ALA269 3.6 27.4 1.0
CB 2:ALA269 3.7 29.4 1.0
OG1 2:THR270 3.8 34.5 1.0
N 2:GLN271 3.9 38.3 1.0
C 2:ALA269 3.9 27.9 1.0
CA 1:LYS220 4.0 30.7 1.0
CG 2:GLN271 4.0 61.0 1.0
CD 1:LYS220 4.0 44.3 1.0
C 1:LYS220 4.2 30.3 1.0
OD1 1:ASP221 4.3 46.0 1.0
CA 2:THR270 4.3 34.1 1.0
O 2:GLN271 4.3 51.9 1.0
CA 1:ASP221 4.4 37.8 1.0
C 2:THR270 4.6 34.9 1.0
CG 1:LYS220 4.6 38.6 1.0
O 1:LEU219 4.7 24.6 1.0
CB 2:THR270 4.7 34.0 1.0
CD 2:GLN271 4.7 71.3 1.0
CE 1:LYS220 4.7 49.7 1.0
NZ 1:LYS220 4.7 56.4 1.0
CB 1:LYS220 4.8 33.5 1.0
CA 2:GLN271 4.8 52.1 1.0
N 1:LYS220 4.9 26.0 1.0
N 2:ALA269 4.9 24.1 1.0
CB 2:GLN271 4.9 57.0 1.0
NE2 2:GLN271 4.9 75.2 1.0
O 1:HOH6209 4.9 42.6 1.0

Chlorine binding site 5 out of 7 in 4q4y

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Chlorine binding site 5 out of 7 in the Crystal Structure of Coxsackievirus A24V Soaked with Disialyllacto-N- Tetraose (Dslnt)


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 Coxsackievirus A24V Soaked with Disialyllacto-N- Tetraose (Dslnt) within 5.0Å range:
probe atom residue distance (Å) B Occ
2:Cl403

b:30.3
occ:1.00
 O 2:HOH589 3.0 31.5 1.0
O 2:HOH516 3.1 19.9 1.0
N 2:GLU152 3.2 20.1 1.0
O 2:HOH517 3.4 24.4 1.0
CA 2:GLY151 3.6 21.1 1.0
C 2:GLY151 3.9 20.9 1.0
CG 2:GLU152 3.9 23.2 1.0
CE 2:LYS87 4.0 22.1 1.0
CB 2:GLU152 4.1 22.0 1.0
O 2:HOH653 4.1 30.3 1.0
CB 2:ASP88 4.2 28.3 1.0
CA 2:GLU152 4.2 20.9 1.0
CG 2:LYS87 4.4 20.5 1.0
MG 2:MG402 4.7 42.5 1.0
O 2:PRO150 4.7 23.3 1.0
N 2:ASP88 4.7 20.9 1.0
O 2:ALA85 4.7 20.0 1.0
O 2:HOH573 4.8 25.6 1.0
CD 2:LYS87 4.8 21.1 1.0
OE1 2:GLU152 4.8 26.9 1.0
N 2:GLY151 4.8 20.4 1.0
CD 2:GLU152 4.9 26.6 1.0
O 2:ASP84 4.9 19.9 1.0
NZ 2:LYS87 5.0 23.0 1.0

Chlorine binding site 6 out of 7 in 4q4y

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Chlorine binding site 6 out of 7 in the Crystal Structure of Coxsackievirus A24V Soaked with Disialyllacto-N- Tetraose (Dslnt)


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 Coxsackievirus A24V Soaked with Disialyllacto-N- Tetraose (Dslnt) within 5.0Å range:
probe atom residue distance (Å) B Occ
3:Cl602

b:39.3
occ:1.00
 O 3:HOH892 3.0 51.0 1.0
O 3:HOH863 3.0 30.4 1.0
O 3:HOH755 3.2 29.7 1.0
N 3:GLY60 3.3 24.8 1.0
CA 3:THR59 3.8 26.9 1.0
C 3:THR59 4.1 25.6 1.0
CB 3:ALA62 4.1 23.2 1.0
CB 1:ALA298 4.2 25.1 1.0
CG2 3:THR59 4.3 31.6 1.0
CA 3:GLY60 4.3 26.7 1.0
O 3:ALA62 4.4 22.0 1.0
O 3:VAL58 4.5 21.4 1.0
CB 3:THR59 4.5 29.8 1.0
O 3:HOH896 4.6 43.1 1.0
N 3:ALA62 4.6 21.8 1.0
O 3:HOH893 4.6 53.4 1.0
O 1:HOH6076 4.8 33.7 1.0
N 3:THR59 4.8 24.5 1.0
N 3:LYS61 4.8 24.3 1.0
CA 3:ALA62 4.8 22.5 1.0
C 3:GLY60 4.8 27.4 1.0
O 3:HOH895 4.8 53.1 1.0
OG1 3:THR59 4.9 32.3 1.0
C 3:ALA62 5.0 22.3 1.0

Chlorine binding site 7 out of 7 in 4q4y

Go back to Chlorine Binding Sites List in 4q4y
Chlorine binding site 7 out of 7 in the Crystal Structure of Coxsackievirus A24V Soaked with Disialyllacto-N- Tetraose (Dslnt)


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 Coxsackievirus A24V Soaked with Disialyllacto-N- Tetraose (Dslnt) within 5.0Å range:
probe atom residue distance (Å) B Occ
3:Cl603

b:42.0
occ:1.00
 O 4:HOH259 2.8 29.3 1.0
N 3:GLN20 2.9 20.0 1.0
CB 3:GLN20 3.6 20.4 1.0
CA 3:PHE19 3.6 20.0 1.0
CB 3:PHE19 3.6 20.2 1.0
CG 3:GLN20 3.7 21.2 1.0
C 3:PHE19 3.8 20.6 1.0
CA 3:GLN20 3.8 20.4 1.0
CD1 3:PHE19 3.8 20.5 1.0
OE1 3:GLN20 4.1 24.9 1.0
CD 3:GLN20 4.1 21.8 1.0
CG 3:PHE19 4.2 20.1 1.0
O 3:HOH873 4.2 36.5 1.0
O 3:GLN20 4.2 21.5 1.0
CE2 4:TYR32 4.3 22.5 1.0
O 4:HOH240 4.4 34.6 1.0
O 4:HOH251 4.4 22.8 1.0
C 3:GLN20 4.4 20.6 1.0
O 3:HOH884 4.5 35.9 1.0
CD2 4:TYR32 4.8 22.4 1.0
CE1 3:PHE19 4.9 20.6 1.0
O 3:PHE19 5.0 21.1 1.0
N 3:PHE19 5.0 19.4 1.0

Reference:

G.Zocher, N.Mistry, M.Frank, I.Hahnlein-Schick, J.O.Ekstrom, N.Arnberg, T.Stehle. A Sialic Acid Binding Site in A Human Picornavirus. Plos Pathog. V. 10 04401 2014.
ISSN: ISSN 1553-7366
PubMed: 25329320
DOI: 10.1371/JOURNAL.PPAT.1004401
Page generated: Fri Jul 26 00:18:29 2024

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