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Chlorine in PDB 7axb: Crystal Structure of the Hpxr-Lbd in Complex with Endosulfan

Protein crystallography data

The structure of Crystal Structure of the Hpxr-Lbd in Complex with Endosulfan, PDB code: 7axb was solved by T.Huet, V.Delfosse, W.Bourguet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.98 / 2.55
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 91.952, 91.952, 85.844, 90, 90, 90
R / Rfree (%) 17.1 / 21.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of the Hpxr-Lbd in Complex with Endosulfan (pdb code 7axb). 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 the Hpxr-Lbd in Complex with Endosulfan, PDB code: 7axb:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 7axb

Go back to Chlorine Binding Sites List in 7axb
Chlorine binding site 1 out of 6 in the Crystal Structure of the Hpxr-Lbd in Complex with Endosulfan


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 the Hpxr-Lbd in Complex with Endosulfan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:76.8
occ:0.73
 CL1 A:S68502 0.0 76.8 0.7
CAL A:S68502 1.7 71.9 0.7
CAM A:S68502 2.7 75.0 0.7
CAR A:S68502 2.8 87.9 0.7
CL5 A:S68502 3.3 68.6 0.7
CE1 A:PHE288 3.3 30.4 1.0
CL2 A:S68502 3.3 79.2 0.7
CD1 A:PHE288 3.3 29.5 1.0
CG A:TRP299 3.5 32.3 1.0
CAH A:S68502 3.7 75.6 0.7
CZ A:PHE288 3.7 38.5 1.0
CAN A:S68502 3.8 82.9 0.7
CD2 A:TRP299 3.8 39.0 1.0
CB A:TRP299 3.8 30.9 1.0
CG A:PHE288 3.8 31.0 1.0
CD1 A:TRP299 3.8 31.4 1.0
CAQ A:S68502 3.9 90.6 0.7
CAS A:S68502 3.9 87.5 0.7
CE2 A:PHE288 4.2 41.1 1.0
CL4 A:S68502 4.2 91.6 0.7
CD2 A:PHE288 4.2 35.2 1.0
CE2 A:TRP299 4.2 38.0 1.0
NE1 A:TRP299 4.2 29.0 1.0
CE3 A:TRP299 4.3 35.2 1.0
CAO A:S68502 4.4 83.3 0.7
CD2 A:TYR306 4.6 33.1 1.0
CAI A:S68502 4.6 72.3 0.7
CB A:PHE288 4.6 24.0 1.0
CG A:TYR306 4.8 32.6 1.0
CB A:TYR306 4.9 25.2 1.0

Chlorine binding site 2 out of 6 in 7axb

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Chlorine binding site 2 out of 6 in the Crystal Structure of the Hpxr-Lbd in Complex with Endosulfan


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 the Hpxr-Lbd in Complex with Endosulfan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:79.2
occ:0.73
 CL2 A:S68502 0.0 79.2 0.7
CAM A:S68502 1.7 75.0 0.7
CAL A:S68502 2.7 71.9 0.7
CAS A:S68502 2.8 87.5 0.7
OE1 A:GLN285 3.1 44.6 1.0
CL1 A:S68502 3.3 76.8 0.7
CL6 A:S68502 3.4 100.4 0.7
CAI A:S68502 3.4 72.3 0.7
NE2 A:HIS327 3.7 26.1 1.0
CAO A:S68502 3.7 83.3 0.7
NE2 A:GLN285 3.7 49.7 1.0
CD A:GLN285 3.8 39.1 1.0
CAQ A:S68502 3.8 90.6 0.7
CD2 A:PHE288 3.8 35.2 1.0
CG A:PHE288 3.8 31.0 1.0
CAR A:S68502 3.9 87.9 0.7
CB A:PHE288 3.9 24.0 1.0
NE1 A:TRP299 4.0 29.0 1.0
CL4 A:S68502 4.1 91.6 0.7
CE1 A:HIS327 4.1 24.8 1.0
CE2 A:TRP299 4.1 38.0 1.0
CE A:MET323 4.3 63.6 1.0
CZ2 A:TRP299 4.3 32.0 1.0
CAN A:S68502 4.4 82.9 0.7
CD1 A:PHE288 4.5 29.5 1.0
CE2 A:PHE288 4.5 41.1 1.0
CD2 A:HIS327 4.5 27.4 1.0
CD1 A:TRP299 4.5 31.4 1.0
OAK A:S68502 4.7 84.4 0.7
CD2 A:TRP299 4.8 39.0 1.0
CAH A:S68502 4.9 75.6 0.7
CG A:TRP299 5.0 32.3 1.0

Chlorine binding site 3 out of 6 in 7axb

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Chlorine binding site 3 out of 6 in the Crystal Structure of the Hpxr-Lbd in Complex with Endosulfan


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 the Hpxr-Lbd in Complex with Endosulfan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:92.4
occ:0.73
 CL3 A:S68502 0.0 92.4 0.7
CAQ A:S68502 1.8 90.6 0.7
CAR A:S68502 2.8 87.9 0.7
CL4 A:S68502 2.9 91.6 0.7
CAS A:S68502 2.9 87.5 0.7
CAN A:S68502 3.0 82.9 0.7
CAO A:S68502 3.2 83.3 0.7
CL5 A:S68502 3.4 68.6 0.7
CL6 A:S68502 3.5 100.4 0.7
CAL A:S68502 3.9 71.9 0.7
CAM A:S68502 4.0 75.0 0.7
CB A:LEU209 4.3 78.6 1.0
O3 A:GOL504 4.3 75.2 1.0
SD A:MET243 4.4 61.9 1.0
O A:LEU209 4.4 75.5 1.0
CAH A:S68502 4.4 75.6 0.7
CAI A:S68502 4.7 72.3 0.7
CG2 A:VAL211 4.7 34.5 1.0
CE A:MET243 4.7 58.6 1.0
CG1 A:VAL211 4.8 43.8 1.0

Chlorine binding site 4 out of 6 in 7axb

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Chlorine binding site 4 out of 6 in the Crystal Structure of the Hpxr-Lbd in Complex with Endosulfan


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 the Hpxr-Lbd in Complex with Endosulfan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:91.6
occ:0.73
 CL4 A:S68502 0.0 91.6 0.7
CAQ A:S68502 1.8 90.6 0.7
CAS A:S68502 2.7 87.5 0.7
CAR A:S68502 2.8 87.9 0.7
CL3 A:S68502 2.9 92.4 0.7
CAM A:S68502 2.9 75.0 0.7
CAL A:S68502 3.0 71.9 0.7
CL6 A:S68502 3.1 100.4 0.7
CZ3 A:TRP299 3.2 38.1 1.0
CH2 A:TRP299 3.3 41.9 1.0
CL5 A:S68502 3.4 68.6 0.7
CE3 A:TRP299 3.7 35.2 1.0
CZ2 A:TRP299 3.8 32.0 1.0
CAO A:S68502 4.0 83.3 0.7
CAN A:S68502 4.0 82.9 0.7
CL2 A:S68502 4.1 79.2 0.7
CD2 A:TRP299 4.2 39.0 1.0
CL1 A:S68502 4.2 76.8 0.7
CE2 A:TRP299 4.2 38.0 1.0
CG1 A:VAL211 4.4 43.8 1.0
CB A:LEU209 5.0 78.6 1.0

Chlorine binding site 5 out of 6 in 7axb

Go back to Chlorine Binding Sites List in 7axb
Chlorine binding site 5 out of 6 in the Crystal Structure of the Hpxr-Lbd in Complex with Endosulfan


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 the Hpxr-Lbd in Complex with Endosulfan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:68.6
occ:0.73
 CL5 A:S68502 0.0 68.6 0.7
CAR A:S68502 1.8 87.9 0.7
CAL A:S68502 2.7 71.9 0.7
CAQ A:S68502 2.7 90.6 0.7
CAN A:S68502 2.8 82.9 0.7
CL1 A:S68502 3.3 76.8 0.7
CL3 A:S68502 3.4 92.4 0.7
CL4 A:S68502 3.4 91.6 0.7
CAH A:S68502 3.4 75.6 0.7
CG A:TYR306 3.5 32.6 1.0
CD1 A:TYR306 3.6 32.0 1.0
CB A:TYR306 3.6 25.2 1.0
CAM A:S68502 3.8 75.0 0.7
CAS A:S68502 3.9 87.5 0.7
SD A:MET243 4.1 61.9 1.0
CAO A:S68502 4.1 83.3 0.7
CD2 A:TYR306 4.2 33.1 1.0
CE1 A:TYR306 4.2 33.3 1.0
CG2 A:VAL211 4.3 34.5 1.0
CE A:MET243 4.3 58.6 1.0
CG1 A:VAL211 4.6 43.8 1.0
OAJ A:S68502 4.7 69.0 0.7
CE3 A:TRP299 4.7 35.2 1.0
CE2 A:TYR306 4.8 35.5 1.0
CZ A:TYR306 4.8 35.6 1.0
CB A:VAL211 4.9 37.2 1.0

Chlorine binding site 6 out of 6 in 7axb

Go back to Chlorine Binding Sites List in 7axb
Chlorine binding site 6 out of 6 in the Crystal Structure of the Hpxr-Lbd in Complex with Endosulfan


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 the Hpxr-Lbd in Complex with Endosulfan within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:100.4
occ:0.73
 CL6 A:S68502 0.0 100.4 0.7
CAS A:S68502 1.8 87.5 0.7
CAQ A:S68502 2.7 90.6 0.7
CAM A:S68502 2.7 75.0 0.7
CAO A:S68502 2.8 83.3 0.7
CE A:MET323 3.0 63.6 1.0
CL4 A:S68502 3.1 91.6 0.7
CL2 A:S68502 3.4 79.2 0.7
CAI A:S68502 3.5 72.3 0.7
CL3 A:S68502 3.5 92.4 0.7
SD A:MET323 3.7 84.1 1.0
CAL A:S68502 3.8 71.9 0.7
CAR A:S68502 3.8 87.9 0.7
CAN A:S68502 4.0 82.9 0.7
CG A:MET323 4.3 49.7 1.0
OE1 A:GLN285 4.5 44.6 1.0
OAK A:S68502 4.6 84.4 0.7
NE2 A:GLN285 4.8 49.7 1.0
CD A:GLN285 5.0 39.1 1.0

Reference:

V.Delfosse, T.Huet, D.Harrus, M.Granell, M.Bourguet, C.Gardia-Parege, B.Chiavarina, M.Grimaldi, S.Le Mevel, P.Blanc, D.Huang, J.Gruszczyk, B.Demeneix, S.Cianferani, J.B.Fini, P.Balaguer, W.Bourguet. Mechanistic Insights Into the Synergistic Activation of the Rxr-Pxr Heterodimer By Endocrine Disruptor Mixtures. Proc.Natl.Acad.Sci.Usa V. 118 2021.
ISSN: ESSN 1091-6490
PubMed: 33361153
DOI: 10.1073/PNAS.2020551118
Page generated: Mon Jul 29 18:47:31 2024

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