Chlorine in PDB 8d3g: Crystal Structure of Human Apoptosis-Inducing Factor (Aif) W196A Mutant Complexed with 6-Chloroquinolin-4-Amine

The structure of Crystal Structure of Human Apoptosis-Inducing Factor (Aif) W196A Mutant Complexed with 6-Chloroquinolin-4-Amine, PDB code: 8d3g was solved by C.A.Brosey, J.A.Tainer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.33 / 2.58
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	88.296, 110.969, 114.773, 90, 90, 90
R / Rfree (%)	19.4 / 24.2

The binding sites of Chlorine atom in the Crystal Structure of Human Apoptosis-Inducing Factor (Aif) W196A Mutant Complexed with 6-Chloroquinolin-4-Amine (pdb code 8d3g). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Apoptosis-Inducing Factor (Aif) W196A Mutant Complexed with 6-Chloroquinolin-4-Amine, PDB code: 8d3g:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Apoptosis-Inducing Factor (Aif) W196A Mutant Complexed with 6-Chloroquinolin-4-Amine


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 Human Apoptosis-Inducing Factor (Aif) W196A Mutant Complexed with 6-Chloroquinolin-4-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl702 b:66.6 occ:1.00 CL10 A:QD1702 0.0 66.6 1.0 C09 A:QD1702 1.8 51.0 1.0 HG A:SER176 2.5 62.8 1.0 C11 A:QD1702 2.8 51.8 1.0 C08 A:QD1702 2.8 45.0 1.0 HA A:LEU311 2.8 56.6 1.0 H111 A:QD1702 2.9 62.1 1.0 H081 A:QD1702 2.9 54.0 1.0 OE1 A:GLU314 3.0 58.7 1.0 HD13 A:LEU311 3.1 51.4 1.0 H6 A:FAD701 3.2 51.3 1.0 C6 A:FAD701 3.3 42.8 1.0 N5 A:FAD701 3.3 43.6 1.0 C5X A:FAD701 3.3 43.9 1.0 OG A:SER176 3.4 52.3 1.0 HB3 A:PHE310 3.5 64.9 1.0 HB2 A:LEU311 3.6 50.9 1.0 CA A:LEU311 3.6 47.2 1.0 CD A:GLU314 3.6 56.9 1.0 N A:LEU311 3.8 43.9 1.0 HD12 A:LEU311 3.8 51.4 1.0 HZ2 A:LYS177 3.8 60.1 1.0 HB2 A:GLU314 3.8 54.0 1.0 CD1 A:LEU311 3.8 42.9 1.0 CB A:LEU311 4.0 42.5 1.0 C A:PHE310 4.0 49.1 1.0 C4X A:FAD701 4.1 44.6 1.0 C7 A:FAD701 4.1 44.8 1.0 C12 A:QD1702 4.1 48.3 1.0 HZ3 A:LYS177 4.1 60.1 1.0 C07 A:QD1702 4.1 48.6 1.0 H A:LEU311 4.1 52.6 1.0 OE2 A:GLU314 4.1 56.6 1.0 O A:PHE310 4.2 47.5 1.0 HB2 A:PHE310 4.2 64.9 1.0 C9A A:FAD701 4.2 42.8 1.0 HB3 A:SER176 4.2 64.6 1.0 CB A:SER176 4.2 53.9 1.0 CB A:PHE310 4.3 54.1 1.0 HZ1 A:LYS177 4.3 60.1 1.0 NZ A:LYS177 4.3 50.1 1.0 HB2 A:SER176 4.3 64.6 1.0 HM73 A:FAD701 4.5 55.2 1.0 CG A:GLU314 4.5 48.8 1.0 HG3 A:GLU314 4.5 58.5 1.0 CB A:GLU314 4.5 45.0 1.0 CG A:LEU311 4.6 46.4 1.0 HD11 A:LEU311 4.6 51.4 1.0 C06 A:QD1702 4.6 45.6 1.0 C4 A:FAD701 4.7 47.1 1.0 O4 A:FAD701 4.7 51.8 1.0 HB3 A:GLU314 4.8 54.0 1.0 C7M A:FAD701 4.8 46.0 1.0 CA A:PHE310 4.8 51.8 1.0 C A:LEU311 4.8 46.6 1.0 C8 A:FAD701 4.8 42.8 1.0 C10 A:FAD701 4.9 44.0 1.0 HA A:PRO173 4.9 52.1 1.0 N10 A:FAD701 4.9 43.1 1.0 HB3 A:LEU311 4.9 50.9 1.0 C9 A:FAD701 4.9 38.9 1.0 H071 A:QD1702 4.9 58.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Apoptosis-Inducing Factor (Aif) W196A Mutant Complexed with 6-Chloroquinolin-4-Amine


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 Human Apoptosis-Inducing Factor (Aif) W196A Mutant Complexed with 6-Chloroquinolin-4-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl702 b:81.7 occ:1.00 CL10 B:QD1702 0.0 81.7 1.0 C09 B:QD1702 1.8 60.7 1.0 HA B:LEU311 2.7 64.0 1.0 C11 B:QD1702 2.8 61.1 1.0 C08 B:QD1702 2.8 56.1 1.0 HD13 B:LEU311 2.8 59.3 1.0 H111 B:QD1702 2.8 73.3 1.0 H081 B:QD1702 2.9 67.3 1.0 HB2 B:LEU311 3.0 55.0 1.0 C5X B:FAD701 3.3 49.6 1.0 C6 B:FAD701 3.3 49.8 1.0 H6 B:FAD701 3.3 59.8 1.0 N5 B:FAD701 3.3 52.9 1.0 CA B:LEU311 3.4 53.4 1.0 OE1 B:GLU314 3.4 64.4 1.0 CD1 B:LEU311 3.6 49.4 1.0 HD12 B:LEU311 3.6 59.3 1.0 CB B:LEU311 3.6 45.8 1.0 HB3 B:PHE310 3.6 82.5 1.0 N B:LEU311 3.6 55.0 1.0 OG B:SER176 3.7 58.0 1.0 H B:LEU311 3.8 66.0 1.0 C7 B:FAD701 4.0 54.6 1.0 HB2 B:PHE310 4.0 82.5 1.0 C9A B:FAD701 4.0 52.2 1.0 CD B:GLU314 4.0 68.9 1.0 HG B:SER176 4.0 69.6 1.0 C B:PHE310 4.1 62.7 1.0 C4X B:FAD701 4.1 53.3 1.0 HZ3 B:LYS177 4.1 71.4 1.0 C07 B:QD1702 4.1 60.0 1.0 C12 B:QD1702 4.1 63.2 1.0 HB2 B:GLU314 4.1 72.5 1.0 CG B:LEU311 4.2 50.8 1.0 CB B:PHE310 4.2 68.8 1.0 HD11 B:LEU311 4.3 59.3 1.0 O B:PHE310 4.4 63.5 1.0 HZ1 B:LYS177 4.4 71.4 1.0 OE2 B:GLU314 4.4 68.7 1.0 HD22 B:LEU311 4.4 61.3 1.0 HM72 B:FAD701 4.5 64.2 1.0 HB3 B:LEU311 4.5 55.0 1.0 HZ2 B:LYS177 4.5 71.4 1.0 NZ B:LYS177 4.5 59.5 1.0 HB3 B:SER176 4.6 66.0 1.0 C8 B:FAD701 4.6 52.3 1.0 C06 B:QD1702 4.6 64.2 1.0 C9 B:FAD701 4.6 46.3 1.0 CB B:SER176 4.6 55.0 1.0 N10 B:FAD701 4.7 54.5 1.0 HB2 B:SER176 4.7 66.0 1.0 C10 B:FAD701 4.7 52.2 1.0 C7M B:FAD701 4.7 53.5 1.0 C B:LEU311 4.7 52.8 1.0 HG3 B:GLU314 4.8 76.0 1.0 CG B:GLU314 4.8 63.4 1.0 C4 B:FAD701 4.8 55.9 1.0 CA B:PHE310 4.8 64.2 1.0 CB B:GLU314 4.9 60.4 1.0 H071 B:QD1702 4.9 72.0 1.0 CD2 B:LEU311 4.9 51.1 1.0 O4 B:FAD701 4.9 60.5 1.0 HG B:LEU311 5.0 61.0 1.0

C.A.Brosey, T.Link, R.Shen, D.Moiani, K.Burnett, G.Hura, D.E.Jones, J.A.Tainer. Integrating Early Structural Selection Into Chemical Library Screening For Drug Discovery with High-Throughput Small-Angle X-Ray Scattering (Saxs) To Be Published.