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Chlorine in PDB 1oar: Fv Ige Spe-7 in Complex with Alizarin Red

Protein crystallography data

The structure of Fv Ige Spe-7 in Complex with Alizarin Red, PDB code: 1oar was solved by L.C.James, P.Roversi, D.Tawfik, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 33.71 / 2.22
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 78.917, 78.882, 169.036, 90.00, 90.00, 90.00
R / Rfree (%) 20.5 / 24.1

Other elements in 1oar:

The structure of Fv Ige Spe-7 in Complex with Alizarin Red also contains other interesting chemical elements:

Arsenic (As) 2 atoms
Sodium (Na) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Fv Ige Spe-7 in Complex with Alizarin Red (pdb code 1oar). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Fv Ige Spe-7 in Complex with Alizarin Red, PDB code: 1oar:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 1oar

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Chlorine binding site 1 out of 8 in the Fv Ige Spe-7 in Complex with Alizarin Red


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fv Ige Spe-7 in Complex with Alizarin Red within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Cl912

b:68.7
occ:1.00
OE1 J:GLN82 3.1 58.1 1.0
CD J:GLN82 3.6 61.9 1.0
CB J:SER17 3.8 27.8 1.0
C J:VAL18 3.8 24.6 1.0
N J:VAL18 3.9 21.5 1.0
N J:LYS19 3.9 21.5 1.0
CA J:VAL18 4.0 20.7 1.0
C J:SER17 4.0 26.4 1.0
CB J:LYS19 4.1 24.0 1.0
O J:SER17 4.2 26.2 1.0
NE2 J:GLN82 4.2 53.3 1.0
O J:VAL18 4.3 24.2 1.0
CG J:GLN82 4.3 40.1 1.0
CA J:LYS19 4.6 21.5 1.0
CA J:SER17 4.6 24.0 1.0
OG J:SER17 4.8 38.5 1.0

Chlorine binding site 2 out of 8 in 1oar

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Chlorine binding site 2 out of 8 in the Fv Ige Spe-7 in Complex with Alizarin Red


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Fv Ige Spe-7 in Complex with Alizarin Red within 5.0Å range:
probe atom residue distance (Å) B Occ
L:Cl911

b:39.7
occ:1.00
N H:TRP47 3.3 19.4 1.0
O L:LEU98 3.5 22.5 1.0
N L:PHE100 3.6 17.7 1.0
O H:HOH2009 3.7 42.5 1.0
CA L:VAL99 3.7 19.3 1.0
CA H:GLU46 3.8 20.9 1.0
CB H:TRP47 4.0 16.7 1.0
CG H:GLU46 4.0 30.7 1.0
C H:GLU46 4.0 23.6 1.0
O H:LEU45 4.0 26.0 1.0
CD1 L:PHE100 4.1 20.9 1.0
C L:VAL99 4.2 22.4 1.0
CA H:TRP47 4.2 18.5 1.0
O H:HOH2030 4.4 43.1 1.0
C L:LEU98 4.4 23.0 1.0
ND2 H:ASN61 4.4 25.4 1.0
CG1 L:VAL99 4.5 23.3 1.0
CB L:VAL99 4.5 23.5 1.0
CB H:GLU46 4.5 22.0 1.0
N L:VAL99 4.6 19.9 1.0
CG2 L:VAL99 4.6 23.3 1.0
CB L:PHE100 4.6 17.9 1.0
CA L:PHE100 4.7 16.8 1.0
O H:TRP47 4.8 21.5 1.0
N H:GLU46 4.8 21.7 1.0
C H:LEU45 4.8 26.9 1.0
CG L:PHE100 4.9 18.6 1.0
CE1 L:PHE100 5.0 21.5 1.0

Chlorine binding site 3 out of 8 in 1oar

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Chlorine binding site 3 out of 8 in the Fv Ige Spe-7 in Complex with Alizarin Red


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Fv Ige Spe-7 in Complex with Alizarin Red within 5.0Å range:
probe atom residue distance (Å) B Occ
L:Cl912

b:68.7
occ:1.00
OE1 H:GLN82 3.1 58.0 1.0
CD H:GLN82 3.7 61.8 1.0
C H:VAL18 3.8 24.5 1.0
CB H:SER17 3.9 27.7 1.0
N H:LYS19 3.9 21.4 1.0
N H:VAL18 3.9 21.4 1.0
CA H:VAL18 4.0 20.6 1.0
C H:SER17 4.1 26.4 1.0
CB H:LYS19 4.1 23.9 1.0
O H:SER17 4.2 26.1 1.0
NE2 H:GLN82 4.3 53.2 1.0
O H:VAL18 4.3 24.1 1.0
CG H:GLN82 4.3 40.0 1.0
CA H:LYS19 4.5 21.4 1.0
CA H:SER17 4.7 23.9 1.0
OG H:SER17 4.9 38.4 1.0

Chlorine binding site 4 out of 8 in 1oar

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Chlorine binding site 4 out of 8 in the Fv Ige Spe-7 in Complex with Alizarin Red


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Fv Ige Spe-7 in Complex with Alizarin Red within 5.0Å range:
probe atom residue distance (Å) B Occ
L:Cl913

b:65.2
occ:1.00
NA L:NA901 2.7 71.4 1.0
O L:GLY102 3.0 22.3 1.0
O L:HOH2012 3.1 32.1 1.0
CG2 L:ILE87 3.8 20.1 1.0
O L:GLY103 3.9 21.5 1.0
CA L:GLY103 3.9 18.9 1.0
C L:GLY103 4.0 22.0 1.0
C L:GLY102 4.1 22.7 1.0
O H:HOH2026 4.2 32.8 1.0
O L:HOH2063 4.2 40.2 1.0
CZ L:PHE89 4.5 21.4 1.0
N L:GLY103 4.5 19.5 1.0
CE1 L:PHE89 4.5 22.5 1.0
CD1 L:ILE87 4.7 28.0 1.0
N L:THR104 4.7 17.8 1.0
O L:HOH2035 4.8 33.8 1.0
CG1 L:ILE87 4.9 20.4 1.0
CB L:ILE87 5.0 19.8 1.0

Chlorine binding site 5 out of 8 in 1oar

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Chlorine binding site 5 out of 8 in the Fv Ige Spe-7 in Complex with Alizarin Red


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Fv Ige Spe-7 in Complex with Alizarin Red within 5.0Å range:
probe atom residue distance (Å) B Occ
M:Cl913

b:49.6
occ:1.00
NA M:NA903 3.3 49.4 1.0
O M:HOH2007 3.6 80.9 1.0
N M:THR19 3.8 29.9 1.0
CB J:TYR102 4.0 33.9 1.0
CZ2 J:TRP100 4.1 33.6 1.0
O M:THR19 4.4 36.2 1.0
CB M:THR19 4.4 35.9 1.0
CA M:VAL18 4.5 28.7 1.0
CG J:TYR102 4.6 37.2 1.0
CA M:THR19 4.6 30.2 1.0
O M:THR17 4.6 33.4 1.0
C M:VAL18 4.6 32.4 1.0
CH2 J:TRP100 4.7 34.0 1.0
CG2 M:VAL18 4.8 32.3 1.0
OG1 M:THR19 4.9 34.6 1.0
CD1 J:TYR102 4.9 39.5 1.0
O J:HOH2065 4.9 55.2 1.0
C2 J:DMS305 4.9 99.1 1.0
O J:TYR102 5.0 35.3 1.0
C M:THR19 5.0 36.3 1.0

Chlorine binding site 6 out of 8 in 1oar

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Chlorine binding site 6 out of 8 in the Fv Ige Spe-7 in Complex with Alizarin Red


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Fv Ige Spe-7 in Complex with Alizarin Red within 5.0Å range:
probe atom residue distance (Å) B Occ
N:Cl911

b:39.6
occ:1.00
N J:TRP47 3.3 19.5 1.0
O N:LEU98 3.5 22.5 1.0
N N:PHE100 3.6 17.7 1.0
O J:HOH2009 3.7 42.4 1.0
CA N:VAL99 3.7 19.3 1.0
CA J:GLU46 3.8 21.0 1.0
CB J:TRP47 4.0 16.8 1.0
CG J:GLU46 4.0 30.8 1.0
O J:LEU45 4.1 26.1 1.0
C J:GLU46 4.1 23.8 1.0
CD1 N:PHE100 4.1 20.9 1.0
C N:VAL99 4.2 22.4 1.0
CA J:TRP47 4.2 18.6 1.0
O J:HOH2026 4.4 43.1 1.0
C N:LEU98 4.4 23.0 1.0
ND2 J:ASN61 4.4 25.5 1.0
CG1 N:VAL99 4.5 23.3 1.0
CB N:VAL99 4.5 23.5 1.0
CB J:GLU46 4.5 22.1 1.0
N N:VAL99 4.6 19.9 1.0
CG2 N:VAL99 4.6 23.3 1.0
CB N:PHE100 4.6 17.9 1.0
CA N:PHE100 4.7 16.8 1.0
O J:TRP47 4.8 21.6 1.0
N J:GLU46 4.8 21.8 1.0
C J:LEU45 4.8 27.0 1.0
CG N:PHE100 4.9 18.6 1.0
CE1 N:PHE100 5.0 21.5 1.0

Chlorine binding site 7 out of 8 in 1oar

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Chlorine binding site 7 out of 8 in the Fv Ige Spe-7 in Complex with Alizarin Red


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Fv Ige Spe-7 in Complex with Alizarin Red within 5.0Å range:
probe atom residue distance (Å) B Occ
N:Cl913

b:65.2
occ:1.00
NA N:NA901 2.7 71.4 1.0
O N:GLY102 3.0 22.2 1.0
O N:HOH2012 3.1 32.2 1.0
NA I:NA903 3.3 0.3 1.0
CG2 N:ILE87 3.8 20.1 1.0
O N:GLY103 3.9 21.5 1.0
CA N:GLY103 3.9 18.9 1.0
C N:GLY103 4.0 22.0 1.0
C N:GLY102 4.1 22.7 1.0
O J:HOH2024 4.2 32.9 1.0
O N:HOH2065 4.3 40.3 1.0
CZ N:PHE89 4.5 21.4 1.0
N N:GLY103 4.5 19.4 1.0
CE1 N:PHE89 4.5 22.4 1.0
CD1 N:ILE87 4.7 28.0 1.0
N N:THR104 4.7 17.8 1.0
O N:HOH2034 4.8 33.7 1.0
CG1 N:ILE87 4.9 20.4 1.0

Chlorine binding site 8 out of 8 in 1oar

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Chlorine binding site 8 out of 8 in the Fv Ige Spe-7 in Complex with Alizarin Red


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Fv Ige Spe-7 in Complex with Alizarin Red within 5.0Å range:
probe atom residue distance (Å) B Occ
O:Cl913

b:50.1
occ:1.00
O O:HOH2007 3.6 81.4 1.0
N O:THR19 3.8 30.4 1.0
CB H:TYR102 4.1 33.8 1.0
CZ2 H:TRP100 4.1 33.5 1.0
O O:THR19 4.4 36.7 1.0
CB O:THR19 4.4 36.4 1.0
CA O:VAL18 4.5 29.2 1.0
CA O:THR19 4.6 30.7 1.0
CG H:TYR102 4.6 37.1 1.0
O O:THR17 4.6 33.9 1.0
C O:VAL18 4.6 32.8 1.0
CH2 H:TRP100 4.7 33.9 1.0
CG2 O:VAL18 4.8 32.8 1.0
OG1 O:THR19 4.9 35.1 1.0
O H:HOH2067 4.9 55.2 1.0
CD1 H:TYR102 4.9 39.4 1.0
O H:TYR102 5.0 35.2 1.0
C2 H:DMS305 5.0 99.0 1.0
C O:THR19 5.0 36.8 1.0

Reference:

L.C.James, P.Roversi, D.Tawfik. Antibody Multispecificity Mediated By Conformational Diversity Science V. 299 1362 2003.
ISSN: ISSN 0036-8075
PubMed: 12610298
DOI: 10.1126/SCIENCE.1079731
Page generated: Sat Jul 20 00:52:08 2024

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