Chlorine in PDB 7jmt: Crystal Structure of Schistosome Bcl-2 Bound to Abt-737

The structure of Crystal Structure of Schistosome Bcl-2 Bound to Abt-737, PDB code: 7jmt was solved by N.A.Smith, B.J.Smith, E.F.Lee, P.M.Colman, W.D.Fairlie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	86.47 / 2.75
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	100.021, 67.789, 100.907, 90, 118.79, 90
R / Rfree (%)	23.4 / 25.5

The binding sites of Chlorine atom in the Crystal Structure of Schistosome Bcl-2 Bound to Abt-737 (pdb code 7jmt). 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 Schistosome Bcl-2 Bound to Abt-737, PDB code: 7jmt:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of Schistosome Bcl-2 Bound to Abt-737


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 Schistosome Bcl-2 Bound to Abt-737 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:79.9 occ:1.00 CL1 A:N3C1001 0.0 79.9 1.0 C1 A:N3C1001 1.8 50.0 1.0 HE2 A:PHE62 2.5 63.1 1.0 C6 A:N3C1001 2.7 56.7 1.0 C2 A:N3C1001 2.8 55.8 1.0 HD12 A:ILE121 2.8 73.5 1.0 H6 A:N3C1001 2.8 68.2 1.0 H2 A:N3C1001 2.9 67.0 1.0 CD1 A:ILE121 3.5 61.1 1.0 CE2 A:PHE62 3.5 52.5 1.0 HB1 A:ALA117 3.5 59.1 1.0 HB3 A:ALA117 3.5 59.1 1.0 HD11 A:ILE121 3.5 73.5 1.0 HD13 A:ILE121 3.6 73.5 1.0 HA A:PHE118 3.7 65.0 1.0 HD2 A:PHE62 3.9 55.1 1.0 CB A:ALA117 4.0 49.1 1.0 C5 A:N3C1001 4.0 61.5 1.0 C3 A:N3C1001 4.0 56.1 1.0 C A:ALA117 4.1 55.8 1.0 CD2 A:PHE62 4.1 45.9 1.0 N A:PHE118 4.2 47.8 1.0 O A:ALA117 4.2 62.4 1.0 HD2 A:PHE118 4.2 89.6 1.0 HB2 A:PHE118 4.3 73.0 1.0 CA A:PHE118 4.4 54.1 1.0 OD1 A:ASN63 4.4 63.4 1.0 HZ A:PHE62 4.4 73.6 1.0 CZ A:PHE62 4.4 61.2 1.0 H A:PHE118 4.5 57.5 1.0 C4 A:N3C1001 4.5 55.9 1.0 O A:HOH1103 4.7 53.8 1.0 HB A:ILE121 4.7 68.8 1.0 CA A:ALA117 4.7 52.6 1.0 HB2 A:ALA117 4.7 59.1 1.0 O A:ALA114 4.7 57.7 1.0 CG1 A:ILE121 4.8 54.9 1.0 H5 A:N3C1001 4.8 73.9 1.0 CB A:PHE118 4.8 60.8 1.0 H3 A:N3C1001 4.9 67.5 1.0

Chlorine binding site 2 out of 6 in the Crystal Structure of Schistosome Bcl-2 Bound to Abt-737


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 Schistosome Bcl-2 Bound to Abt-737 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1001 b:130.7 occ:1.00 CL1 B:N3C1001 0.0 130.7 1.0 C1 B:N3C1001 1.8 109.2 1.0 HE2 B:PHE62 2.8 133.8 1.0 C6 B:N3C1001 2.8 113.3 1.0 C2 B:N3C1001 2.8 117.8 1.0 H6 B:N3C1001 2.9 136.0 1.0 H2 B:N3C1001 2.9 141.5 1.0 HB3 B:ALA117 3.0 92.2 1.0 HB1 B:ALA117 3.2 92.2 1.0 CE2 B:PHE62 3.3 111.4 1.0 CB B:ALA117 3.5 76.7 1.0 HD2 B:PHE62 3.6 133.3 1.0 HA B:PHE118 3.6 107.5 1.0 HD1 B:PHE118 3.6 124.0 1.0 CD2 B:PHE62 3.7 111.0 1.0 N B:PHE118 3.8 71.3 1.0 C B:ALA117 3.9 79.1 1.0 H B:PHE118 4.0 85.6 1.0 C5 B:N3C1001 4.1 128.5 1.0 C3 B:N3C1001 4.1 126.4 1.0 HB2 B:PHE118 4.1 123.9 1.0 CZ B:PHE62 4.1 111.4 1.0 CA B:PHE118 4.1 89.5 1.0 O B:ALA117 4.2 82.1 1.0 O B:ALA114 4.3 93.3 1.0 HZ B:PHE62 4.3 133.8 1.0 OD1 B:ASN63 4.3 107.8 1.0 CA B:ALA117 4.3 84.1 1.0 HB2 B:ALA117 4.3 92.2 1.0 HG13 B:ILE121 4.3 103.6 1.0 CD1 B:PHE118 4.5 103.2 1.0 CB B:PHE118 4.6 103.2 1.0 C4 B:N3C1001 4.6 127.7 1.0 HA B:ALA114 4.6 101.8 1.0 CG B:PHE62 4.8 97.3 1.0 HG12 B:ILE121 4.9 103.6 1.0 H5 B:N3C1001 4.9 154.3 1.0 H3 B:N3C1001 4.9 151.8 1.0 HA B:ALA117 5.0 101.0 1.0

Chlorine binding site 3 out of 6 in the Crystal Structure of Schistosome Bcl-2 Bound to Abt-737


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 Schistosome Bcl-2 Bound to Abt-737 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1001 b:67.6 occ:1.00 CL1 C:N3C1001 0.0 67.6 1.0 C1 C:N3C1001 1.8 66.3 1.0 C2 C:N3C1001 2.7 78.3 1.0 C6 C:N3C1001 2.8 66.8 1.0 HE2 C:PHE62 2.8 93.6 1.0 H2 C:N3C1001 2.8 94.0 1.0 HD12 C:ILE121 2.9 77.5 1.0 H6 C:N3C1001 2.9 80.3 1.0 HB1 C:ALA117 3.3 61.9 1.0 HA C:PHE118 3.5 64.3 1.0 HD11 C:ILE121 3.6 77.5 1.0 CE2 C:PHE62 3.6 77.9 1.0 HB3 C:ALA117 3.7 61.9 1.0 CD1 C:ILE121 3.7 64.5 1.0 HD1 C:PHE118 3.8 93.2 1.0 HD22 C:ASN63 3.8 76.2 1.0 C C:ALA117 3.9 65.9 1.0 CB C:ALA117 3.9 51.5 1.0 N C:PHE118 3.9 46.9 1.0 O C:ALA117 4.0 52.9 1.0 C3 C:N3C1001 4.0 74.0 1.0 HG21 C:ILE72 4.0 108.2 1.0 C5 C:N3C1001 4.1 72.7 1.0 HD21 C:ASN63 4.1 76.2 1.0 CA C:PHE118 4.1 53.5 1.0 HD13 C:ILE121 4.2 77.5 1.0 HD2 C:PHE62 4.3 87.9 1.0 H C:PHE118 4.3 56.4 1.0 HZ C:PHE62 4.3 95.7 1.0 ND2 C:ASN63 4.3 63.4 1.0 HG23 C:ILE72 4.4 108.2 1.0 CD2 C:PHE62 4.4 73.2 1.0 HB2 C:PHE118 4.4 66.7 1.0 CZ C:PHE62 4.4 79.7 1.0 CD1 C:PHE118 4.4 77.6 1.0 HG22 C:ILE72 4.5 108.2 1.0 CG2 C:ILE72 4.5 90.1 1.0 CA C:ALA117 4.5 58.3 1.0 C4 C:N3C1001 4.5 76.4 1.0 HB C:ILE121 4.7 51.1 1.0 CB C:PHE118 4.7 55.5 1.0 HB2 C:ALA117 4.7 61.9 1.0 HG13 C:ILE121 4.7 75.2 1.0 CG1 C:ILE121 4.8 62.5 1.0 H3 C:N3C1001 4.8 88.9 1.0 O C:ALA114 4.9 68.9 1.0 H5 C:N3C1001 4.9 87.4 1.0 CG C:PHE118 5.0 62.4 1.0

Chlorine binding site 4 out of 6 in the Crystal Structure of Schistosome Bcl-2 Bound to Abt-737


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 Schistosome Bcl-2 Bound to Abt-737 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1001 b:67.9 occ:1.00 CL1 D:N3C1001 0.0 67.9 1.0 C1 D:N3C1001 1.8 59.6 1.0 HE2 D:PHE62 2.7 81.8 1.0 C6 D:N3C1001 2.7 58.7 1.0 C2 D:N3C1001 2.8 62.1 1.0 H6 D:N3C1001 2.9 70.5 1.0 H2 D:N3C1001 2.9 74.7 1.0 HD1 D:PHE118 3.3 70.8 1.0 CE2 D:PHE62 3.5 68.0 1.0 HA D:PHE118 3.6 67.2 1.0 HB3 D:ALA117 3.7 59.7 1.0 HB2 D:PHE118 3.7 67.7 1.0 HB1 D:ALA117 3.9 59.7 1.0 C5 D:N3C1001 4.0 61.2 1.0 C3 D:N3C1001 4.1 63.6 1.0 N D:PHE118 4.1 48.9 1.0 HZ D:PHE62 4.1 83.8 1.0 CD1 D:PHE118 4.2 58.9 1.0 CA D:PHE118 4.2 55.9 1.0 CB D:ALA117 4.2 49.7 1.0 CZ D:PHE62 4.2 69.7 1.0 C D:ALA117 4.3 52.8 1.0 HG12 D:ILE121 4.3 65.9 1.0 HD2 D:PHE62 4.3 79.1 1.0 HG13 D:ILE121 4.3 65.9 1.0 CD2 D:PHE62 4.3 65.8 1.0 CB D:PHE118 4.3 56.3 1.0 H D:PHE118 4.4 58.8 1.0 O D:ALA117 4.4 63.2 1.0 OD1 D:ASN63 4.5 78.4 1.0 C4 D:N3C1001 4.5 53.5 1.0 O D:ALA114 4.7 69.0 1.0 CG D:PHE118 4.8 57.0 1.0 CG1 D:ILE121 4.8 54.8 1.0 H5 D:N3C1001 4.9 73.6 1.0 H3 D:N3C1001 4.9 76.5 1.0 CA D:ALA117 4.9 59.3 1.0 HB2 C:HIS70 5.0 113.3 1.0

Chlorine binding site 5 out of 6 in the Crystal Structure of Schistosome Bcl-2 Bound to Abt-737


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 Schistosome Bcl-2 Bound to Abt-737 within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl1001 b:115.5 occ:1.00 CL1 E:N3C1001 0.0 115.5 1.0 C1 E:N3C1001 1.8 86.1 1.0 C6 E:N3C1001 2.7 93.0 1.0 C2 E:N3C1001 2.8 86.2 1.0 H6 E:N3C1001 2.8 111.8 1.0 HE2 E:PHE62 2.8 114.5 1.0 H2 E:N3C1001 2.9 103.5 1.0 HD2 E:PHE118 3.2 118.5 1.0 HB3 E:ALA117 3.3 96.9 1.0 HA E:PHE118 3.4 90.6 1.0 CE2 E:PHE62 3.6 95.4 1.0 HB2 E:PHE118 3.6 104.0 1.0 HB1 E:ALA117 3.7 96.9 1.0 N E:PHE118 3.8 71.3 1.0 CB E:ALA117 3.9 80.7 1.0 CA E:PHE118 3.9 75.4 1.0 HZ E:PHE62 3.9 106.8 1.0 C E:ALA117 4.0 86.9 1.0 C5 E:N3C1001 4.0 97.1 1.0 H E:PHE118 4.0 85.7 1.0 C3 E:N3C1001 4.0 94.2 1.0 HG12 E:ILE121 4.0 117.1 1.0 CD2 E:PHE118 4.1 98.7 1.0 CB E:PHE118 4.2 86.6 1.0 CZ E:PHE62 4.2 88.9 1.0 O E:ALA117 4.2 91.8 1.0 O E:ALA114 4.4 96.9 1.0 OD1 E:ASN63 4.4 94.2 1.0 HG13 E:ILE121 4.5 117.1 1.0 C4 E:N3C1001 4.5 88.8 1.0 CA E:ALA117 4.6 89.4 1.0 CD2 E:PHE62 4.6 93.3 1.0 HD2 E:PHE62 4.6 112.1 1.0 CG E:PHE118 4.7 92.7 1.0 HB2 E:ALA117 4.7 96.9 1.0 CG1 E:ILE121 4.7 97.5 1.0 H5 E:N3C1001 4.8 116.7 1.0 HA E:ALA114 4.9 88.4 1.0 H3 E:N3C1001 4.9 113.1 1.0 HB1 E:ALA114 4.9 89.1 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of Schistosome Bcl-2 Bound to Abt-737


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 Schistosome Bcl-2 Bound to Abt-737 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl1001 b:99.9 occ:1.00 CL1 F:N3C1001 0.0 99.9 1.0 C1 F:N3C1001 1.8 79.7 1.0 C6 F:N3C1001 2.7 77.2 1.0 C2 F:N3C1001 2.8 85.4 1.0 H6 F:N3C1001 2.8 92.8 1.0 HE2 F:PHE62 2.9 101.5 1.0 H2 F:N3C1001 2.9 102.6 1.0 HD12 F:ILE121 3.2 104.6 1.0 HD11 F:ILE121 3.3 104.6 1.0 HB3 F:ALA117 3.5 70.5 1.0 CE2 F:PHE62 3.5 84.5 1.0 CD1 F:ILE121 3.6 87.1 1.0 HB1 F:ALA117 3.7 70.5 1.0 HD13 F:ILE121 3.8 104.6 1.0 HA F:PHE118 3.8 81.5 1.0 HD1 F:PHE118 3.9 89.8 1.0 HD2 F:PHE62 3.9 106.1 1.0 C5 F:N3C1001 4.0 94.3 1.0 CD2 F:PHE62 4.0 88.3 1.0 CB F:ALA117 4.0 58.7 1.0 C3 F:N3C1001 4.1 93.2 1.0 N F:PHE118 4.1 53.9 1.0 C F:ALA117 4.2 69.8 1.0 HB2 F:PHE118 4.3 84.7 1.0 CZ F:PHE62 4.3 87.1 1.0 HZ F:PHE62 4.4 104.6 1.0 H F:PHE118 4.4 64.8 1.0 CA F:PHE118 4.4 67.8 1.0 O F:ALA117 4.4 75.7 1.0 C4 F:N3C1001 4.5 99.0 1.0 O F:ALA114 4.6 54.0 1.0 OD1 F:ASN63 4.7 73.8 1.0 CD1 F:PHE118 4.7 74.8 1.0 CA F:ALA117 4.8 74.3 1.0 CB F:PHE118 4.8 70.5 1.0 HB2 F:ALA117 4.8 70.5 1.0 H5 F:N3C1001 4.8 113.3 1.0 H3 F:N3C1001 4.9 112.0 1.0

W.Nguyen, E.F.Lee, M.Evangelista, M.Lee, T.J.Harris, P.M.Colman, N.A.Smith, L.B.Williams, K.E.Jarman, K.N.Lowes, C.Haeberli, J.Keiser, B.J.Smith, W.D.Fairlie, B.E.Sleebs. Optimization of Benzothiazole and Thiazole Hydrazones As Inhibitors of Schistosome Bcl-2. Acs Infect Dis. 2021.
ISSN: ESSN 2373-8227
PubMed: 33523649
DOI: 10.1021/ACSINFECDIS.0C00700