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Chlorine in PDB 4aq3: Human Bcl-2 with Phenylacylsulfonamide Inhibitor

Protein crystallography data

The structure of Human Bcl-2 with Phenylacylsulfonamide Inhibitor, PDB code: 4aq3 was solved by J.A.Bertrand, M.Fasolini, M.Modugno, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 100.00 / 2.40
Space group P 32
Cell size a, b, c (Å), α, β, γ (°) 115.214, 115.214, 102.318, 90.00, 90.00, 120.00
R / Rfree (%) 20.072 / 24.494

Other elements in 4aq3:

The structure of Human Bcl-2 with Phenylacylsulfonamide Inhibitor also contains other interesting chemical elements:

Iodine (I) 6 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Bcl-2 with Phenylacylsulfonamide Inhibitor (pdb code 4aq3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Human Bcl-2 with Phenylacylsulfonamide Inhibitor, PDB code: 4aq3:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 4aq3

Go back to Chlorine Binding Sites List in 4aq3
Chlorine binding site 1 out of 6 in the Human Bcl-2 with Phenylacylsulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Bcl-2 with Phenylacylsulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1163

b:49.4
occ:1.00
 CL23 A:3981163 0.0 49.4 1.0
C9 A:3981163 1.8 53.6 1.0
C8 A:3981163 2.9 51.6 1.0
C10 A:3981163 3.0 47.8 1.0
O A:GLU95 3.4 43.6 1.0
C24 A:3981163 3.4 39.8 1.0
C12 A:3981163 3.5 55.1 1.0
C A:GLU95 3.6 44.6 1.0
N A:LEU96 3.8 43.8 1.0
O22 A:3981163 3.8 48.8 1.0
N7 A:3981163 3.9 49.0 1.0
CB A:GLU95 3.9 47.1 1.0
CA A:LEU96 3.9 44.4 1.0
N11 A:3981163 4.0 56.4 1.0
N13 A:3981163 4.2 53.3 1.0
CA A:GLU95 4.3 42.2 1.0
C14 A:3981163 4.5 52.3 1.0
C A:LEU96 4.8 41.0 1.0
CB A:LEU96 4.9 47.3 1.0
OE1 A:GLU95 4.9 69.3 1.0
O A:LEU96 4.9 34.2 1.0

Chlorine binding site 2 out of 6 in 4aq3

Go back to Chlorine Binding Sites List in 4aq3
Chlorine binding site 2 out of 6 in the Human Bcl-2 with Phenylacylsulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Bcl-2 with Phenylacylsulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1163

b:56.3
occ:1.00
 CL23 B:3981163 0.0 56.3 1.0
C9 B:3981163 1.8 53.4 1.0
C10 B:3981163 2.8 51.7 1.0
C8 B:3981163 2.9 47.4 1.0
C12 B:3981163 3.1 56.9 1.0
O22 B:3981163 3.3 54.2 1.0
C24 B:3981163 3.5 42.1 1.0
O B:GLU95 3.6 44.8 1.0
C B:GLU95 3.8 43.6 1.0
N7 B:3981163 3.9 49.3 1.0
OE1 B:GLU95 3.9 76.3 1.0
N11 B:3981163 3.9 53.4 1.0
CB B:GLU95 4.0 49.9 1.0
N13 B:3981163 4.0 54.2 1.0
N B:LEU96 4.0 44.8 1.0
CA B:LEU96 4.1 44.2 1.0
C15 B:3981163 4.5 63.8 1.0
CA B:GLU95 4.5 43.7 1.0
CG B:GLU95 4.6 60.9 1.0
CD B:GLU95 4.7 70.2 1.0
C18 B:3981163 4.8 58.4 1.0
C14 B:3981163 4.9 61.9 1.0
C B:LEU96 5.0 41.9 1.0

Chlorine binding site 3 out of 6 in 4aq3

Go back to Chlorine Binding Sites List in 4aq3
Chlorine binding site 3 out of 6 in the Human Bcl-2 with Phenylacylsulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Bcl-2 with Phenylacylsulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1163

b:65.0
occ:1.00
 CL23 C:3981163 0.0 65.0 1.0
C9 C:3981163 1.8 54.5 1.0
C8 C:3981163 2.8 51.9 1.0
C10 C:3981163 3.0 50.9 1.0
C24 C:3981163 3.2 45.3 1.0
C12 C:3981163 3.5 54.4 1.0
O C:GLU95 3.5 40.0 1.0
C C:GLU95 3.7 45.9 1.0
O22 C:3981163 3.8 49.6 1.0
N7 C:3981163 3.8 47.6 1.0
CG C:GLU95 3.9 64.1 1.0
N C:LEU96 3.9 45.5 1.0
CA C:LEU96 3.9 45.4 1.0
N11 C:3981163 4.0 54.5 1.0
CB C:GLU95 4.3 49.2 1.0
OE2 C:GLU95 4.5 81.7 1.0
N13 C:3981163 4.5 58.8 1.0
CA C:GLU95 4.6 46.9 1.0
CD C:GLU95 4.8 74.8 1.0
C C:LEU96 4.8 46.1 1.0
C15 C:3981163 4.8 52.7 1.0
O C:LEU96 4.9 47.2 1.0
CB C:LEU96 5.0 44.0 1.0

Chlorine binding site 4 out of 6 in 4aq3

Go back to Chlorine Binding Sites List in 4aq3
Chlorine binding site 4 out of 6 in the Human Bcl-2 with Phenylacylsulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human Bcl-2 with Phenylacylsulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1163

b:57.3
occ:1.00
 CL23 D:3981163 0.0 57.3 1.0
C9 D:3981163 1.8 54.4 1.0
C8 D:3981163 2.8 49.1 1.0
C10 D:3981163 3.1 54.6 1.0
O D:GLU95 3.2 56.0 1.0
C24 D:3981163 3.3 40.1 1.0
C D:GLU95 3.6 56.7 1.0
C12 D:3981163 3.7 55.2 1.0
N7 D:3981163 3.9 51.7 1.0
CA D:LEU96 3.9 46.6 1.0
N D:LEU96 4.0 50.4 1.0
CB D:GLU95 4.0 56.0 1.0
OE1 D:GLU95 4.0 85.6 1.0
O22 D:3981163 4.1 50.7 1.0
N11 D:3981163 4.1 48.9 1.0
CA D:GLU95 4.4 53.1 1.0
N13 D:3981163 4.4 55.3 1.0
O D:LEU96 4.7 47.9 1.0
C D:LEU96 4.7 48.0 1.0
C18 D:3981163 4.8 46.2 1.0
CD D:GLU95 4.9 79.4 1.0
CG D:GLU95 5.0 68.3 1.0
CB D:LEU96 5.0 40.6 1.0

Chlorine binding site 5 out of 6 in 4aq3

Go back to Chlorine Binding Sites List in 4aq3
Chlorine binding site 5 out of 6 in the Human Bcl-2 with Phenylacylsulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Human Bcl-2 with Phenylacylsulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl1163

b:56.0
occ:1.00
 CL23 E:3981163 0.0 56.0 1.0
C9 E:3981163 1.8 58.0 1.0
C8 E:3981163 2.8 49.1 1.0
C10 E:3981163 2.9 54.7 1.0
C24 E:3981163 3.2 46.8 1.0
O E:GLU95 3.4 44.3 1.0
C12 E:3981163 3.4 57.9 1.0
C E:GLU95 3.6 50.2 1.0
O22 E:3981163 3.7 60.2 1.0
N7 E:3981163 3.8 51.2 1.0
N E:LEU96 3.9 49.5 1.0
CB E:GLU95 3.9 56.3 1.0
N11 E:3981163 3.9 48.5 1.0
CA E:LEU96 4.0 46.9 1.0
N13 E:3981163 4.3 59.9 1.0
CA E:GLU95 4.4 54.2 1.0
OE1 E:GLU95 4.6 82.0 1.0
O E:LEU96 4.7 53.6 1.0
C18 E:3981163 4.7 54.8 1.0
C E:LEU96 4.7 46.1 1.0
CG E:GLU95 4.8 66.2 1.0

Chlorine binding site 6 out of 6 in 4aq3

Go back to Chlorine Binding Sites List in 4aq3
Chlorine binding site 6 out of 6 in the Human Bcl-2 with Phenylacylsulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Human Bcl-2 with Phenylacylsulfonamide Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl1163

b:57.4
occ:1.00
 CL23 F:3981163 0.0 57.4 1.0
C9 F:3981163 1.8 53.1 1.0
C8 F:3981163 2.8 52.9 1.0
C10 F:3981163 3.0 51.8 1.0
C24 F:3981163 3.3 40.8 1.0
C12 F:3981163 3.4 55.4 1.0
O F:GLU95 3.6 59.1 1.0
O22 F:3981163 3.6 61.5 1.0
C F:GLU95 3.8 48.0 1.0
N7 F:3981163 3.9 55.5 1.0
CA F:LEU96 3.9 50.2 1.0
N F:LEU96 4.0 44.7 1.0
CB F:GLU95 4.0 51.4 1.0
N11 F:3981163 4.0 55.6 1.0
N13 F:3981163 4.3 59.4 1.0
CA F:GLU95 4.5 48.6 1.0
OE1 F:GLU95 4.6 80.7 1.0
C15 F:3981163 4.7 56.0 1.0
C14 F:3981163 4.7 72.2 1.0
C F:LEU96 4.8 50.1 1.0
O F:LEU96 4.8 52.0 1.0
CB F:LEU96 4.9 44.3 1.0

Reference:

H.L.Perez, P.Banfi, J.A.Bertrand, Z.W.Cai, J.W.Grebinski, K.Kim, J.Lippy, M.Modugno, J.Naglich, R.J.Schmidt, A.Tebben, P.Vianello, D.D.Wei, L.Zhang, A.Galvani, L.J.Lombardo, R.M.Borzilleri. Identification of A Phenylacylsulfonamide Series of Dual Bcl-2/Bcl-Xl Antagonists. Bioorg.Med.Chem.Lett. V. 22 3946 2012.
ISSN: ISSN 0960-894X
PubMed: 22608961
DOI: 10.1016/J.BMCL.2012.04.103
Page generated: Sun Jul 21 09:21:15 2024

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