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Chlorine in PDB 3k8s: Crystal Structure of Pparg in Complex with T2384

Protein crystallography data

The structure of Crystal Structure of Pparg in Complex with T2384, PDB code: 3k8s was solved by Z.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.00 / 2.55
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 91.553, 62.396, 118.943, 90.00, 102.63, 90.00
R / Rfree (%) 22.6 / 27.3

Other elements in 3k8s:

The structure of Crystal Structure of Pparg in Complex with T2384 also contains other interesting chemical elements:

Fluorine (F) 9 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Pparg in Complex with T2384 (pdb code 3k8s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the Crystal Structure of Pparg in Complex with T2384, PDB code: 3k8s:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 3k8s

Go back to Chlorine Binding Sites List in 3k8s
Chlorine binding site 1 out of 9 in the Crystal Structure of Pparg in Complex with T2384


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 Pparg in Complex with T2384 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:72.1
occ:1.00
 CL10 A:Z271 0.0 72.1 1.0
C7 A:Z271 1.8 70.5 1.0
C8 A:Z271 2.8 70.3 1.0
C6 A:Z271 2.8 69.8 1.0
O A:ILE262 3.3 96.3 1.0
CG2 A:ILE262 3.6 96.0 1.0
CD1 A:PHE264 3.6 88.5 1.0
OG A:SER342 3.6 66.8 1.0
CA A:PHE264 3.8 93.5 1.0
CB A:PHE264 3.9 91.1 1.0
CG1 A:ILE262 3.9 95.3 1.0
CD1 A:ILE267 4.0 86.8 1.0
CG A:PHE264 4.0 89.2 1.0
N A:PHE264 4.0 94.0 1.0
C A:ILE262 4.1 96.5 1.0
C9 A:Z271 4.1 71.5 1.0
C4 A:Z271 4.1 70.4 1.0
C A:LYS263 4.2 95.0 1.0
CB A:ILE262 4.2 96.6 1.0
O A:LYS263 4.3 95.1 1.0
CD1 A:ILE341 4.4 53.0 1.0
CE1 A:PHE264 4.5 87.7 1.0
C5 A:Z271 4.6 70.9 1.0
CA A:ILE262 4.7 97.1 1.0
CG1 A:ILE267 4.8 89.2 1.0
N A:LYS263 4.9 96.4 1.0

Chlorine binding site 2 out of 9 in 3k8s

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Chlorine binding site 2 out of 9 in the Crystal Structure of Pparg in Complex with T2384


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 Pparg in Complex with T2384 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:64.7
occ:1.00
 CL16 A:Z271 0.0 64.7 1.0
C15 A:Z271 1.8 66.2 1.0
C14 A:Z271 2.7 65.5 1.0
C17 A:Z271 2.8 69.3 1.0
S11 A:Z271 3.2 73.6 1.0
C2 A:Z271 3.5 73.2 1.0
S1 A:Z271 3.5 69.8 1.0
CE A:MET364 3.6 64.5 1.0
CG1 A:VAL339 3.7 46.7 1.0
SD A:MET364 3.8 66.2 1.0
C13 A:Z271 4.1 66.0 1.0
C18 A:Z271 4.1 69.4 1.0
CD1 A:LEU330 4.2 50.4 1.0
CG2 A:VAL339 4.3 47.1 1.0
N3 A:Z271 4.5 71.3 1.0
CB A:VAL339 4.6 51.0 1.0
CG2 A:ILE341 4.6 54.8 1.0
C12 A:Z271 4.6 67.7 1.0
CD2 A:LEU330 4.7 50.1 1.0
SG A:CYS285 4.8 54.1 1.0
C5 A:Z271 4.8 70.9 1.0
CG A:LEU330 5.0 52.0 1.0

Chlorine binding site 3 out of 9 in 3k8s

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Chlorine binding site 3 out of 9 in the Crystal Structure of Pparg in Complex with T2384


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 Pparg in Complex with T2384 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:74.7
occ:1.00
 CL34 A:Z271 0.0 74.7 1.0
C33 A:Z271 1.8 69.7 1.0
C32 A:Z271 2.8 68.5 1.0
C24 A:Z271 2.8 68.7 1.0
O20 A:Z271 3.2 68.2 1.0
S19 A:Z271 3.3 67.0 1.0
CE1 A:HIS449 3.5 73.8 1.0
N22 A:Z271 3.6 66.2 1.0
NE2 A:GLN286 3.6 61.6 1.0
CB A:CYS285 3.9 52.5 1.0
NE2 A:HIS449 4.0 74.8 1.0
CE1 A:PHE282 4.0 67.8 1.0
C27 A:Z271 4.1 68.3 1.0
C25 A:Z271 4.1 67.6 1.0
CD1 A:PHE363 4.2 65.9 1.0
CD1 A:PHE282 4.3 67.0 1.0
SG A:CYS285 4.3 54.1 1.0
C13 A:Z271 4.5 66.0 1.0
CE1 A:PHE363 4.5 65.6 1.0
C26 A:Z271 4.6 67.3 1.0
ND1 A:HIS449 4.7 73.0 1.0
CG A:PHE363 4.8 65.2 1.0
O21 A:Z271 4.8 67.8 1.0
CD A:GLN286 4.9 59.8 1.0
C12 A:Z271 5.0 67.7 1.0

Chlorine binding site 4 out of 9 in 3k8s

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Chlorine binding site 4 out of 9 in the Crystal Structure of Pparg in Complex with T2384


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 Pparg in Complex with T2384 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2

b:0.6
occ:1.00
 CL10 B:Z272 0.0 0.6 1.0
C7 B:Z272 1.8 0.9 1.0
C6 B:Z272 2.8 0.7 1.0
C8 B:Z272 2.8 0.6 1.0
C4 B:Z272 4.1 0.6 1.0
C9 B:Z272 4.1 0.7 1.0
OE1 B:GLU259 4.4 0.4 1.0
NH1 B:ARG280 4.5 93.4 1.0
C5 B:Z272 4.6 0.1 1.0
CD B:GLU259 4.9 0.9 1.0
OE2 B:GLU259 5.0 0.1 1.0

Chlorine binding site 5 out of 9 in 3k8s

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Chlorine binding site 5 out of 9 in the Crystal Structure of Pparg in Complex with T2384


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 Pparg in Complex with T2384 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2

b:0.5
occ:1.00
 CL16 B:Z272 0.0 0.5 1.0
C15 B:Z272 1.8 0.7 1.0
C14 B:Z272 2.7 0.7 1.0
C17 B:Z272 2.8 0.5 1.0
S11 B:Z272 3.2 0.8 1.0
C2 B:Z272 3.9 0.9 1.0
C13 B:Z272 4.1 0.5 1.0
S1 B:Z272 4.1 0.6 1.0
CE B:MET348 4.1 56.3 1.0
C18 B:Z272 4.2 0.8 1.0
CD1 B:ILE249 4.3 62.9 1.0
CG B:LEU255 4.6 89.5 1.0
C12 B:Z272 4.6 0.8 1.0
CD1 B:LEU255 4.7 88.1 1.0
C25 B:Z272 4.8 1.0 1.0
O21 B:Z272 4.8 0.9 1.0
CD1 B:ILE341 4.9 58.2 1.0

Chlorine binding site 6 out of 9 in 3k8s

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Chlorine binding site 6 out of 9 in the Crystal Structure of Pparg in Complex with T2384


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 Pparg in Complex with T2384 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl2

b:0.2
occ:1.00
 CL34 B:Z272 0.0 0.2 1.0
C33 B:Z272 1.8 0.7 1.0
C32 B:Z272 2.7 0.3 1.0
C24 B:Z272 2.8 0.2 1.0
O20 B:Z272 2.9 0.2 1.0
S19 B:Z272 3.3 0.5 1.0
O B:GLY284 3.5 76.4 1.0
C B:GLY284 3.6 75.9 1.0
CB B:ARG288 3.6 62.1 1.0
N B:CYS285 3.7 73.6 1.0
S11 B:Z271 3.8 78.5 1.0
CA B:CYS285 3.8 71.9 1.0
N22 B:Z272 4.0 0.6 1.0
C27 B:Z272 4.1 0.6 1.0
C25 B:Z272 4.1 1.0 1.0
CG B:ARG288 4.2 65.0 1.0
CA B:GLY284 4.3 76.7 1.0
C17 B:Z271 4.4 77.0 1.0
C26 B:Z272 4.6 0.7 1.0
SG B:CYS285 4.7 71.9 1.0
O21 B:Z272 4.7 0.9 1.0
C B:CYS285 4.8 70.3 1.0
CB B:CYS285 4.8 69.6 1.0
C2 B:Z271 4.9 81.4 1.0
O B:CYS285 4.9 69.9 1.0
CA B:ARG288 5.0 61.5 1.0
CD B:ARG288 5.0 63.6 1.0
C15 B:Z271 5.0 74.9 1.0

Chlorine binding site 7 out of 9 in 3k8s

Go back to Chlorine Binding Sites List in 3k8s
Chlorine binding site 7 out of 9 in the Crystal Structure of Pparg in Complex with T2384


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 Pparg in Complex with T2384 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1

b:80.8
occ:1.00
 CL10 B:Z271 0.0 80.8 1.0
C7 B:Z271 1.8 81.5 1.0
C6 B:Z271 2.8 81.5 1.0
C8 B:Z271 2.8 82.3 1.0
O B:LEU228 3.2 50.0 1.0
CB B:LEU228 3.7 44.7 1.0
NH2 B:ARG288 3.8 66.7 1.0
C9 B:Z271 4.1 80.3 1.0
C4 B:Z271 4.1 80.8 1.0
C B:LEU228 4.2 47.8 1.0
CD2 B:LEU333 4.4 44.2 1.0
CD1 B:LEU333 4.4 40.5 1.0
CG B:LEU228 4.4 49.3 1.0
CA B:LEU228 4.4 46.3 1.0
C5 B:Z271 4.6 81.1 1.0
CG B:LEU333 4.7 45.8 1.0
N B:LEU228 4.7 46.7 1.0
O B:MET329 4.9 43.9 1.0
CD2 B:LEU228 4.9 45.8 1.0
CZ B:ARG288 5.0 66.3 1.0

Chlorine binding site 8 out of 9 in 3k8s

Go back to Chlorine Binding Sites List in 3k8s
Chlorine binding site 8 out of 9 in the Crystal Structure of Pparg in Complex with T2384


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Pparg in Complex with T2384 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1

b:76.6
occ:1.00
 CL16 B:Z271 0.0 76.6 1.0
C15 B:Z271 1.8 74.9 1.0
C14 B:Z271 2.7 74.3 1.0
C17 B:Z271 2.8 77.0 1.0
S11 B:Z271 3.2 78.5 1.0
F30 B:Z272 3.2 0.7 1.0
F31 B:Z272 3.4 0.5 1.0
CE B:MET364 3.6 74.5 1.0
CD1 B:LEU330 3.7 49.9 1.0
C32 B:Z272 3.7 0.3 1.0
C28 B:Z272 3.7 0.5 1.0
C2 B:Z271 3.9 81.4 1.0
C27 B:Z272 4.0 0.6 1.0
C13 B:Z271 4.0 74.5 1.0
CD2 B:LEU330 4.1 46.6 1.0
C18 B:Z271 4.1 75.5 1.0
SD B:MET364 4.3 72.2 1.0
CG2 B:VAL339 4.3 34.6 1.0
CG B:LEU330 4.5 45.9 1.0
C12 B:Z271 4.6 74.5 1.0
N3 B:Z271 4.6 81.4 1.0
C33 B:Z272 4.7 0.7 1.0
SG B:CYS285 4.8 71.9 1.0
CG1 B:VAL339 4.8 34.5 1.0
S1 B:Z271 4.8 81.9 1.0

Chlorine binding site 9 out of 9 in 3k8s

Go back to Chlorine Binding Sites List in 3k8s
Chlorine binding site 9 out of 9 in the Crystal Structure of Pparg in Complex with T2384


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Pparg in Complex with T2384 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1

b:80.9
occ:1.00
 CL34 B:Z271 0.0 80.9 1.0
C33 B:Z271 1.8 78.2 1.0
C32 B:Z271 2.8 78.8 1.0
C24 B:Z271 2.8 78.0 1.0
N22 B:Z271 3.1 75.8 1.0
S19 B:Z271 3.2 76.5 1.0
O20 B:Z271 3.3 80.2 1.0
CE1 B:HIS449 3.6 62.8 1.0
NE2 B:GLN286 3.6 74.3 1.0
CE1 B:PHE282 3.8 72.2 1.0
CB B:CYS285 3.9 69.6 1.0
CD1 B:PHE282 4.0 73.7 1.0
C13 B:Z271 4.1 74.5 1.0
C27 B:Z271 4.1 79.9 1.0
C25 B:Z271 4.1 78.4 1.0
CD1 B:PHE363 4.3 83.7 1.0
SG B:CYS285 4.3 71.9 1.0
NE2 B:HIS449 4.4 63.4 1.0
CE1 B:PHE363 4.5 84.4 1.0
CG B:PHE363 4.6 82.4 1.0
ND1 B:HIS449 4.6 63.7 1.0
C12 B:Z271 4.6 74.5 1.0
C26 B:Z271 4.6 79.0 1.0
CZ B:PHE282 4.7 72.5 1.0
O21 B:Z271 4.8 77.2 1.0
C14 B:Z271 4.9 74.3 1.0
CD B:GLN286 4.9 77.4 1.0
CZ B:PHE363 4.9 84.0 1.0

Reference:

Y.Li, Z.Wang, N.Furukawa, P.Escaron, J.Weiszmann, G.Lee, M.Lindstrom, J.Liu, X.Liu, H.Xu, O.Plotnikova, V.Prasad, N.Walker, R.M.Learned, J.-L.Chen. T2384, A Novel Antidiabetic Agent with Unique Peroxisome Proliferator-Activated Receptor Gamma Binding Properties J.Biol.Chem. V. 283 9168 2008.
ISSN: ISSN 0021-9258
PubMed: 18263587
DOI: 10.1074/JBC.M800104200
Page generated: Sat Dec 12 09:50:31 2020

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