Chlorine in PDB 8d3h: Crystal Structure of Human Apoptosis-Inducing Factor (Aif) W196A Mutant Complexed with 7-Chloroquinolin-4-Amine

The structure of Crystal Structure of Human Apoptosis-Inducing Factor (Aif) W196A Mutant Complexed with 7-Chloroquinolin-4-Amine, PDB code: 8d3h 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)	29.36 / 2.51
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	90.787, 114.767, 120.907, 90, 90, 90
R / Rfree (%)	20.4 / 23.1

The binding sites of Chlorine atom in the Crystal Structure of Human Apoptosis-Inducing Factor (Aif) W196A Mutant Complexed with 7-Chloroquinolin-4-Amine (pdb code 8d3h). 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 7-Chloroquinolin-4-Amine, PDB code: 8d3h:
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 7-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 7-Chloroquinolin-4-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl702 b:60.5 occ:0.88 CL09 A:QBC702 0.0 60.5 0.9 C08 A:QBC702 1.8 52.5 0.9 C07 A:QBC702 2.7 48.1 0.9 C10 A:QBC702 2.7 51.2 0.9 H071 A:QBC702 2.8 57.9 0.9 H101 A:QBC702 2.8 61.6 0.9 HB2 A:LEU311 3.1 63.9 1.0 HD22 A:LEU311 3.1 67.8 1.0 C9 A:FAD701 3.5 54.1 1.0 H9 A:FAD701 3.5 65.0 1.0 O A:HOH848 3.6 57.2 1.0 C8 A:FAD701 3.7 51.4 1.0 HD13 A:LEU311 3.7 64.7 1.0 HM82 A:FAD701 3.8 64.3 1.0 O A:HOH806 3.9 54.4 1.0 CB A:LEU311 4.0 53.1 1.0 C8M A:FAD701 4.0 53.5 1.0 CD2 A:LEU311 4.0 56.4 1.0 C06 A:QBC702 4.0 50.7 0.9 HM81 A:FAD701 4.0 64.3 1.0 C11 A:QBC702 4.0 53.2 0.9 C9A A:FAD701 4.1 53.5 1.0 H1'2 A:FAD701 4.1 71.9 1.0 HH22 A:ARG285 4.1 69.8 1.0 HB3 A:LEU311 4.3 63.9 1.0 HH21 A:ARG285 4.3 69.8 1.0 C7 A:FAD701 4.3 50.5 1.0 CG A:LEU311 4.4 55.8 1.0 HD23 A:LEU311 4.4 67.8 1.0 O A:HOH875 4.5 52.1 1.0 CD1 A:LEU311 4.5 53.8 1.0 C12 A:QBC702 4.5 54.6 0.9 NH2 A:ARG285 4.5 58.1 1.0 HD21 A:LEU311 4.6 67.8 1.0 C5X A:FAD701 4.7 52.4 1.0 N10 A:FAD701 4.7 54.3 1.0 H A:LEU311 4.7 62.2 1.0 C6 A:FAD701 4.7 51.6 1.0 O A:HOH873 4.8 46.1 1.0 H111 A:QBC702 4.8 64.0 0.9 C1' A:FAD701 4.8 59.8 1.0 O A:HOH877 4.8 53.4 1.0 HM83 A:FAD701 4.9 64.3 1.0 HD11 A:LEU311 5.0 64.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Apoptosis-Inducing Factor (Aif) W196A Mutant Complexed with 7-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 7-Chloroquinolin-4-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl702 b:60.3 occ:0.77 CL09 B:QBC702 0.0 60.3 0.8 C08 B:QBC702 1.8 49.6 0.8 C07 B:QBC702 2.7 48.2 0.8 C10 B:QBC702 2.7 48.9 0.8 H071 B:QBC702 2.8 58.0 0.8 H101 B:QBC702 2.8 58.8 0.8 HD22 B:LEU311 2.9 67.5 1.0 HB2 B:LEU311 3.0 62.3 1.0 C9 B:FAD701 3.6 50.0 1.0 H9 B:FAD701 3.6 60.2 1.0 CD2 B:LEU311 3.8 56.1 1.0 C8 B:FAD701 3.8 52.5 1.0 CB B:LEU311 3.9 51.9 1.0 HD13 B:LEU311 3.9 62.1 1.0 HM83 B:FAD701 4.0 71.0 1.0 C06 B:QBC702 4.0 48.0 0.8 H1'1 B:FAD701 4.0 66.9 1.0 HD23 B:LEU311 4.0 67.5 1.0 C11 B:QBC702 4.0 49.3 0.8 C9A B:FAD701 4.1 49.8 1.0 C8M B:FAD701 4.1 59.1 1.0 HM81 B:FAD701 4.2 71.0 1.0 HH22 B:ARG285 4.2 66.5 1.0 HB3 B:LEU311 4.2 62.3 1.0 O B:HOH865 4.2 55.3 1.0 CG B:LEU311 4.3 53.9 1.0 HH21 B:ARG285 4.4 66.5 1.0 C7 B:FAD701 4.5 51.9 1.0 HD21 B:LEU311 4.5 67.5 1.0 C12 B:QBC702 4.5 48.6 0.8 O B:HOH882 4.5 44.2 1.0 O B:HOH871 4.6 51.9 1.0 CD1 B:LEU311 4.6 51.7 1.0 NH2 B:ARG285 4.6 55.3 1.0 N10 B:FAD701 4.6 51.9 1.0 C5X B:FAD701 4.7 50.4 1.0 C1' B:FAD701 4.7 55.6 1.0 H111 B:QBC702 4.8 59.3 0.8 C6 B:FAD701 4.8 48.8 1.0 H B:LEU311 4.8 62.8 1.0 H1'2 B:FAD701 5.0 66.9 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.