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Chlorine in PDB 1c1e: Crystal Structure of A Diels-Alderase Catalytic Antibody 1E9 in Complex with Its Hapten

Protein crystallography data

The structure of Crystal Structure of A Diels-Alderase Catalytic Antibody 1E9 in Complex with Its Hapten, PDB code: 1c1e was solved by J.Xu, I.A.Wilson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.90
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 44.730, 132.440, 167.500, 90.00, 90.00, 90.00
R / Rfree (%) 23.9 / 29.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of A Diels-Alderase Catalytic Antibody 1E9 in Complex with Its Hapten (pdb code 1c1e). 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 A Diels-Alderase Catalytic Antibody 1E9 in Complex with Its Hapten, PDB code: 1c1e:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 1c1e

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Chlorine binding site 1 out of 6 in the Crystal Structure of A Diels-Alderase Catalytic Antibody 1E9 in Complex with Its Hapten


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 A Diels-Alderase Catalytic Antibody 1E9 in Complex with Its Hapten within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl703

b:37.3
occ:1.00
 CL1 H:ENH703 0.0 37.3 1.0
C11 H:ENH703 1.7 40.6 1.0
C12 H:ENH703 2.8 38.6 1.0
C10 H:ENH703 2.9 38.7 1.0
CG H:ARG100 3.2 37.8 1.0
CL2 H:ENH703 3.4 38.1 1.0
CL H:ENH703 3.5 38.2 1.0
C6 H:ENH703 3.7 41.9 1.0
O H:ENH703 3.7 44.7 1.0
O H:THR97 3.8 41.2 1.0
CG2 H:THR97 3.8 45.5 1.0
C9 H:ENH703 3.8 40.8 1.0
CA H:ARG100 3.8 33.6 1.0
CA H:THR97 3.9 45.4 1.0
CB H:ARG100 4.0 34.6 1.0
C8 H:ENH703 4.0 36.5 1.0
C5 H:ENH703 4.0 39.2 1.0
N H:ENH703 4.2 43.0 1.0
CL8 H:ENH703 4.3 37.5 1.0
C H:THR97 4.3 43.2 1.0
CD H:ARG100 4.4 42.4 1.0
C H:ENH703 4.5 39.9 1.0
CB H:THR97 4.5 48.0 1.0
N H:ARG100 4.6 33.6 1.0
O H:HOH775 4.6 44.2 1.0
C7 H:ENH703 4.6 42.6 1.0
N H:THR97 4.8 44.2 1.0
CN H:ENH703 4.9 41.3 1.0
C H:ARG100 4.9 31.2 1.0
NE H:ARG100 5.0 47.6 1.0

Chlorine binding site 2 out of 6 in 1c1e

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Chlorine binding site 2 out of 6 in the Crystal Structure of A Diels-Alderase Catalytic Antibody 1E9 in Complex with Its Hapten


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 A Diels-Alderase Catalytic Antibody 1E9 in Complex with Its Hapten within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl703

b:38.1
occ:1.00
 CL2 H:ENH703 0.0 38.1 1.0
C12 H:ENH703 1.7 38.6 1.0
C11 H:ENH703 2.7 40.6 1.0
C5 H:ENH703 2.9 39.2 1.0
C H:THR96 2.9 42.5 1.0
O H:THR96 3.0 46.0 1.0
N H:THR97 3.1 44.2 1.0
N H:THR96 3.1 38.0 1.0
CA H:THR97 3.3 45.4 1.0
CL1 H:ENH703 3.4 37.3 1.0
CL3 H:ENH703 3.4 36.8 1.0
N H:ALA100A 3.4 29.4 1.0
CA H:ARG100 3.5 33.6 1.0
O H:ALA100A 3.6 30.3 1.0
CA H:THR96 3.6 42.0 1.0
C H:GLY95 3.6 35.8 1.0
C7 H:ENH703 3.7 42.6 1.0
O1 H:ENH703 3.8 41.7 1.0
C H:ENH703 3.8 39.9 1.0
C H:ARG100 3.9 31.2 1.0
N H:ARG100 3.9 33.6 1.0
CA H:GLY95 3.9 31.9 1.0
C8 H:ENH703 4.0 36.5 1.0
C10 H:ENH703 4.0 38.7 1.0
N H:ENH703 4.2 43.0 1.0
C H:THR97 4.2 43.2 1.0
CL8 H:ENH703 4.3 37.5 1.0
C H:ALA100A 4.3 29.1 1.0
O H:THR97 4.4 41.2 1.0
C9 H:ENH703 4.4 40.8 1.0
O H:GLY95 4.4 36.9 1.0
CA H:ALA100A 4.5 29.0 1.0
CB H:THR97 4.5 48.0 1.0
C6 H:ENH703 4.6 41.9 1.0
CG2 H:THR97 4.6 45.5 1.0
CG2 H:THR96 4.8 39.1 1.0
CB H:ARG100 4.8 34.6 1.0
CB H:THR96 4.8 43.4 1.0
CN H:ENH703 4.9 41.3 1.0

Chlorine binding site 3 out of 6 in 1c1e

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Chlorine binding site 3 out of 6 in the Crystal Structure of A Diels-Alderase Catalytic Antibody 1E9 in Complex with Its Hapten


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 A Diels-Alderase Catalytic Antibody 1E9 in Complex with Its Hapten within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl703

b:36.8
occ:1.00
 CL3 H:ENH703 0.0 36.8 1.0
C5 H:ENH703 1.8 39.2 1.0
C12 H:ENH703 2.8 38.6 1.0
C8 H:ENH703 2.8 36.5 1.0
C H:ENH703 2.8 39.9 1.0
OD1 H:ASN35 3.1 26.1 1.0
O H:ALA100A 3.3 30.3 1.0
C H:ALA100A 3.3 29.1 1.0
ND2 H:ASN35 3.3 26.0 1.0
CL2 H:ENH703 3.4 38.1 1.0
CG H:ASN35 3.5 26.4 1.0
CL8 H:ENH703 3.5 37.5 1.0
CL9 H:ENH703 3.5 33.5 1.0
N H:MET100B 3.6 26.3 1.0
C7 H:ENH703 3.7 42.6 1.0
CA H:GLY95 3.7 31.9 1.0
O1 H:ENH703 3.7 41.7 1.0
CA H:ALA100A 3.8 29.0 1.0
N H:ALA100A 3.8 29.4 1.0
SD H:MET100B 3.9 38.5 1.0
C11 H:ENH703 4.0 40.6 1.0
C10 H:ENH703 4.0 38.7 1.0
CA H:MET100B 4.1 27.9 1.0
C9 H:ENH703 4.1 40.8 1.0
CB H:MET100B 4.4 28.3 1.0
C H:ARG100 4.5 31.2 1.0
N H:THR96 4.6 38.0 1.0
C H:GLY95 4.6 35.8 1.0
CG H:MET100B 4.7 33.9 1.0
N H:GLY95 4.8 29.6 1.0
CB H:ASN35 4.8 21.4 1.0
N H:ENH703 4.9 43.0 1.0
O H:ARG100 5.0 30.4 1.0
O H:ARG94 5.0 23.6 1.0

Chlorine binding site 4 out of 6 in 1c1e

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Chlorine binding site 4 out of 6 in the Crystal Structure of A Diels-Alderase Catalytic Antibody 1E9 in Complex with Its Hapten


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 A Diels-Alderase Catalytic Antibody 1E9 in Complex with Its Hapten within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl703

b:38.2
occ:1.00
 CL H:ENH703 0.0 38.2 1.0
C10 H:ENH703 1.8 38.7 1.0
C8 H:ENH703 2.8 36.5 1.0
C11 H:ENH703 2.8 40.6 1.0
C9 H:ENH703 2.8 40.8 1.0
O H:HOH751 3.3 42.5 1.0
CL1 H:ENH703 3.5 37.3 1.0
CL8 H:ENH703 3.5 37.5 1.0
CL9 H:ENH703 3.5 33.5 1.0
O H:ENH703 3.6 44.7 1.0
C6 H:ENH703 3.7 41.9 1.0
CZ2 H:TRP50 3.9 22.5 1.0
CH2 H:TRP50 3.9 23.4 1.0
C12 H:ENH703 4.0 38.6 1.0
C5 H:ENH703 4.0 39.2 1.0
C H:ENH703 4.1 39.9 1.0
CE2 H:TRP50 4.5 18.6 1.0
CZ3 H:TRP50 4.5 20.2 1.0
CG L:PRO96 4.5 25.1 1.0
CG H:ARG100 4.8 37.8 1.0
N H:ENH703 4.9 43.0 1.0
CD2 H:TRP50 5.0 20.9 1.0
CE3 H:TRP50 5.0 21.6 1.0

Chlorine binding site 5 out of 6 in 1c1e

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Chlorine binding site 5 out of 6 in the Crystal Structure of A Diels-Alderase Catalytic Antibody 1E9 in Complex with Its Hapten


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 A Diels-Alderase Catalytic Antibody 1E9 in Complex with Its Hapten within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl703

b:37.5
occ:1.00
 CL8 H:ENH703 0.0 37.5 1.0
C8 H:ENH703 1.8 36.5 1.0
C10 H:ENH703 2.8 38.7 1.0
C5 H:ENH703 2.9 39.2 1.0
O H:ARG100 2.9 30.4 1.0
CL9 H:ENH703 2.9 33.5 1.0
C H:ARG100 2.9 31.2 1.0
C12 H:ENH703 3.1 38.6 1.0
C11 H:ENH703 3.1 40.6 1.0
CB L:SER91 3.3 21.9 1.0
CA H:ARG100 3.4 33.6 1.0
CL H:ENH703 3.5 38.2 1.0
N H:ALA100A 3.5 29.4 1.0
CL3 H:ENH703 3.5 36.8 1.0
OG L:SER91 3.6 26.5 1.0
CB H:ARG100 3.6 34.6 1.0
CA H:ALA100A 4.0 29.0 1.0
C9 H:ENH703 4.2 40.8 1.0
C H:ENH703 4.2 39.9 1.0
CL2 H:ENH703 4.3 38.1 1.0
CE2 L:PHE89 4.3 22.1 1.0
CL1 H:ENH703 4.3 37.3 1.0
CG H:ARG100 4.4 37.8 1.0
CZ L:PHE89 4.5 20.2 1.0
CG L:PRO96 4.7 25.1 1.0
CA L:SER91 4.8 20.6 1.0
N H:ARG100 4.8 33.6 1.0
C H:ALA100A 4.8 29.1 1.0

Chlorine binding site 6 out of 6 in 1c1e

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Chlorine binding site 6 out of 6 in the Crystal Structure of A Diels-Alderase Catalytic Antibody 1E9 in Complex with Its Hapten


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 A Diels-Alderase Catalytic Antibody 1E9 in Complex with Its Hapten within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl703

b:33.5
occ:1.00
 CL9 H:ENH703 0.0 33.5 1.0
C8 H:ENH703 1.8 36.5 1.0
C5 H:ENH703 2.9 39.2 1.0
C10 H:ENH703 2.9 38.7 1.0
CL8 H:ENH703 2.9 37.5 1.0
C H:ENH703 3.2 39.9 1.0
C9 H:ENH703 3.2 40.8 1.0
OD1 H:ASN35 3.4 26.1 1.0
CL3 H:ENH703 3.5 36.8 1.0
CE3 H:TRP50 3.5 21.6 1.0
CZ3 H:TRP50 3.5 20.2 1.0
CD2 H:LEU47 3.5 21.3 1.0
CL H:ENH703 3.5 38.2 1.0
CG L:PRO96 3.6 25.1 1.0
C12 H:ENH703 4.1 38.6 1.0
C11 H:ENH703 4.1 40.6 1.0
CD2 H:TRP50 4.2 20.9 1.0
CH2 H:TRP50 4.2 23.4 1.0
CB L:PRO96 4.2 19.5 1.0
CZ L:PHE89 4.4 20.2 1.0
CG H:ASN35 4.6 26.4 1.0
C6 H:ENH703 4.7 41.9 1.0
CD L:PRO96 4.7 22.5 1.0
C7 H:ENH703 4.7 42.6 1.0
CE2 H:TRP50 4.7 18.6 1.0
CZ2 H:TRP50 4.8 22.5 1.0
CG H:LEU47 4.8 18.9 1.0
CG H:TRP50 5.0 21.5 1.0
CE2 L:PHE89 5.0 22.1 1.0

Reference:

J.Xu, Q.Deng, J.Chen, K.N.Houk, J.Bartek, D.Hilvert, I.A.Wilson. Evolution of Shape Complementarity and Catalytic Efficiency From A Primordial Antibody Template. Science V. 286 2345 1999.
ISSN: ISSN 0036-8075
PubMed: 10600746
DOI: 10.1126/SCIENCE.286.5448.2345
Page generated: Thu Jul 10 16:23:54 2025

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