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

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

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

Chlorine

(Cl)

6 atoms

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

Iodine binding site 1 out of 6 in the Human Bcl-2 with Phenylacylsulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Human Bcl-2 with Phenylacylsulfonamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:I1163 b:61.9 occ:1.00 I41 A:3981163 0.0 61.9 1.0 C38 A:3981163 2.1 48.0 1.0 C37 A:3981163 3.0 39.3 1.0 C39 A:3981163 3.1 44.0 1.0 CD2 A:LEU160 3.9 72.5 1.0 CE1 A:TYR161 3.9 49.8 1.0 CD2 E:TYR161 4.1 47.5 1.0 CE1 A:PHE157 4.1 49.4 1.0 CE2 E:TYR161 4.1 52.3 1.0 CG2 A:VAL107 4.2 38.1 1.0 C35 A:3981163 4.4 40.9 1.0 C40 A:3981163 4.4 39.6 1.0 CB A:ALA59 4.6 33.5 1.0 CD1 E:LEU160 4.6 63.9 1.0 CB A:TRP103 4.6 43.2 1.0 CD1 A:TYR161 4.7 45.1 1.0 O A:TRP103 4.7 46.0 1.0 O E:LEU160 4.8 54.7 1.0 CZ A:PHE157 4.8 45.1 1.0 N A:GLY104 4.8 40.6 1.0 C A:TRP103 4.8 43.5 1.0 CA A:GLY104 4.9 39.9 1.0 CZ A:TYR161 4.9 57.3 1.0 CB E:LEU160 4.9 60.0 1.0 C34 A:3981163 4.9 41.2 1.0

Iodine binding site 2 out of 6 in the Human Bcl-2 with Phenylacylsulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Human Bcl-2 with Phenylacylsulfonamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:I1163 b:61.1 occ:1.00 I41 B:3981163 0.0 61.1 1.0 C38 B:3981163 2.1 47.4 1.0 C37 B:3981163 3.0 40.7 1.0 C39 B:3981163 3.1 44.7 1.0 CD2 B:TYR161 3.6 61.0 1.0 CE2 B:TYR161 3.7 60.1 1.0 CD2 B:LEU160 3.7 67.2 1.0 CE1 D:TYR161 4.2 61.0 1.0 CE1 B:PHE157 4.2 48.9 1.0 CB B:TRP103 4.2 44.4 1.0 CG2 B:VAL107 4.3 35.2 1.0 CD1 D:TYR161 4.3 68.6 1.0 C35 B:3981163 4.4 39.3 1.0 N B:GLY104 4.4 39.1 1.0 C40 B:3981163 4.4 37.5 1.0 C B:TRP103 4.5 46.1 1.0 CA B:GLY104 4.6 40.5 1.0 O B:TRP103 4.6 46.5 1.0 CG B:TYR161 4.8 49.4 1.0 CB B:ALA59 4.9 39.0 1.0 C34 B:3981163 4.9 40.1 1.0 CZ B:TYR161 5.0 58.8 1.0 CG B:LEU160 5.0 61.4 1.0 CD1 B:PHE157 5.0 45.5 1.0

Iodine binding site 3 out of 6 in the Human Bcl-2 with Phenylacylsulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Human Bcl-2 with Phenylacylsulfonamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:I1163 b:60.2 occ:1.00 I41 C:3981163 0.0 60.2 1.0 C38 C:3981163 2.1 47.2 1.0 C37 C:3981163 3.1 40.1 1.0 C39 C:3981163 3.1 41.1 1.0 CD2 C:TYR161 3.7 54.7 1.0 CE2 C:TYR161 3.7 49.4 1.0 CD1 C:LEU160 3.8 79.8 1.0 CE1 C:PHE157 4.1 45.7 1.0 CB C:TRP103 4.2 41.5 1.0 CG2 C:VAL107 4.2 38.4 1.0 N C:GLY104 4.4 44.7 1.0 C35 C:3981163 4.4 43.9 1.0 C40 C:3981163 4.4 38.1 1.0 C C:TRP103 4.5 45.9 1.0 CA C:GLY104 4.7 39.8 1.0 CG C:TYR161 4.8 52.1 1.0 O C:TRP103 4.9 43.5 1.0 CB C:ALA59 4.9 37.1 1.0 CZ C:TYR161 4.9 48.7 1.0 CD1 C:PHE157 5.0 45.0 1.0 CZ C:PHE157 5.0 48.3 1.0 C34 C:3981163 5.0 39.9 1.0

Iodine binding site 4 out of 6 in the Human Bcl-2 with Phenylacylsulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Human Bcl-2 with Phenylacylsulfonamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:I1163 b:59.7 occ:1.00 I41 D:3981163 0.0 59.7 1.0 C38 D:3981163 2.1 49.8 1.0 C37 D:3981163 3.0 38.6 1.0 C39 D:3981163 3.0 43.5 1.0 CE1 D:TYR161 3.8 61.0 1.0 CG B:LEU160 4.1 61.4 1.0 CD1 B:LEU160 4.2 68.4 1.0 CE2 B:TYR161 4.2 60.1 1.0 CG2 D:VAL107 4.2 45.7 1.0 CE1 D:PHE157 4.3 62.4 1.0 CD1 D:TYR161 4.3 68.6 1.0 CD2 B:TYR161 4.3 61.0 1.0 C35 D:3981163 4.3 49.5 1.0 CB D:ALA59 4.3 41.5 1.0 C40 D:3981163 4.4 44.4 1.0 CD2 B:LEU160 4.6 67.2 1.0 CZ D:TYR161 4.7 68.0 1.0 O B:LEU160 4.8 53.2 1.0 C34 D:3981163 4.9 51.0 1.0 N D:GLY104 4.9 47.3 1.0 CZ D:PHE157 4.9 60.9 1.0 OH D:TYR161 4.9 50.2 1.0 CZ B:TYR161 5.0 58.8 1.0 CA D:GLY104 5.0 45.7 1.0

Iodine binding site 5 out of 6 in the Human Bcl-2 with Phenylacylsulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Human Bcl-2 with Phenylacylsulfonamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ E:I1163 b:60.2 occ:1.00 I41 E:3981163 0.0 60.2 1.0 C38 E:3981163 2.1 45.6 1.0 C37 E:3981163 3.0 43.3 1.0 C39 E:3981163 3.1 46.1 1.0 CD2 E:TYR161 3.9 47.5 1.0 CE2 E:TYR161 4.0 52.3 1.0 CG2 E:VAL107 4.2 33.7 1.0 CE1 E:PHE157 4.3 50.8 1.0 CD2 A:LEU160 4.3 72.5 1.0 CD1 E:LEU160 4.3 63.9 1.0 C35 E:3981163 4.4 54.9 1.0 CG A:LEU160 4.4 67.8 1.0 C40 E:3981163 4.4 40.8 1.0 CB E:TRP103 4.5 42.6 1.0 CA E:GLY104 4.5 39.0 1.0 O E:TRP103 4.5 43.0 1.0 CE1 A:TYR161 4.5 49.8 1.0 N E:GLY104 4.6 38.4 1.0 C E:TRP103 4.6 41.8 1.0 O A:LEU160 4.8 62.6 1.0 CB E:ALA59 4.8 36.7 1.0 CZ E:PHE157 4.9 49.0 1.0 CG E:TYR161 4.9 42.0 1.0 C34 E:3981163 4.9 47.0 1.0

Iodine binding site 6 out of 6 in the Human Bcl-2 with Phenylacylsulfonamide Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Human Bcl-2 with Phenylacylsulfonamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ F:I1163 b:62.9 occ:1.00 I41 F:3981163 0.0 62.9 1.0 C38 F:3981163 2.1 49.1 1.0 C37 F:3981163 3.0 44.0 1.0 C39 F:3981163 3.1 46.6 1.0 CG2 F:VAL107 4.0 36.4 1.0 CE1 F:TYR161 4.2 48.7 1.0 CE1 F:PHE157 4.2 56.7 1.0 CB F:ALA59 4.3 42.5 1.0 C35 F:3981163 4.3 45.4 1.0 C40 F:3981163 4.4 40.5 1.0 CD1 F:TYR161 4.4 54.2 1.0 CZ F:PHE157 4.6 61.2 1.0 C34 F:3981163 4.9 45.6 1.0

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