Chlorine in PDB 4bbg: Crystal Structure of Human Kinesin EG5 in Complex with 3-(((2-Aminoethyl)Sulfanyl)(3-Ethylphenyl) Phenylmethyl)Phenol

The structure of Crystal Structure of Human Kinesin EG5 in Complex with 3-(((2-Aminoethyl)Sulfanyl)(3-Ethylphenyl) Phenylmethyl)Phenol, PDB code: 4bbg was solved by H.Y.K.Kaan, F.Kozielski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.75
Space group	I 21 3
Cell size a, b, c (Å), α, β, γ (°)	158.190, 158.190, 158.190, 90.00, 90.00, 90.00
R / Rfree (%)	18.248 / 22.964

The structure of Crystal Structure of Human Kinesin EG5 in Complex with 3-(((2-Aminoethyl)Sulfanyl)(3-Ethylphenyl) Phenylmethyl)Phenol also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Human Kinesin EG5 in Complex with 3-(((2-Aminoethyl)Sulfanyl)(3-Ethylphenyl) Phenylmethyl)Phenol (pdb code 4bbg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Human Kinesin EG5 in Complex with 3-(((2-Aminoethyl)Sulfanyl)(3-Ethylphenyl) Phenylmethyl)Phenol, PDB code: 4bbg:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Structure of Human Kinesin EG5 in Complex with 3-(((2-Aminoethyl)Sulfanyl)(3-Ethylphenyl) Phenylmethyl)Phenol


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 Kinesin EG5 in Complex with 3-(((2-Aminoethyl)Sulfanyl)(3-Ethylphenyl) Phenylmethyl)Phenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1367 b:73.7 occ:1.00 O A:HOH2023 3.2 39.1 1.0 O A:HOH2013 3.4 57.6 1.0 N A:CYS43 3.9 52.0 1.0 N A:ALA74 4.0 50.8 1.0 CB A:CYS43 4.2 52.8 1.0 CA A:GLY73 4.2 47.3 1.0 O A:VAL41 4.4 43.5 1.0 SG A:CYS43 4.5 57.0 1.0 CA A:CYS43 4.6 53.0 1.0 C A:GLY73 4.7 49.4 1.0 CA A:GLU42 4.7 50.0 1.0 OE2 A:GLU42 4.7 65.9 1.0 O A:CYS43 4.7 52.8 1.0 C A:GLU42 4.8 50.7 1.0 CB A:ALA74 4.8 52.9 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of Human Kinesin EG5 in Complex with 3-(((2-Aminoethyl)Sulfanyl)(3-Ethylphenyl) Phenylmethyl)Phenol


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 Kinesin EG5 in Complex with 3-(((2-Aminoethyl)Sulfanyl)(3-Ethylphenyl) Phenylmethyl)Phenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1368 b:87.7 occ:1.00 NH1 A:ARG138 3.2 51.1 1.0 NH2 A:ARG138 3.5 49.3 1.0 CD1 A:ILE79 3.6 54.0 1.0 CZ A:ARG138 3.8 48.9 1.0 CA A:PRO131 3.9 58.5 1.0 O A:GLU129 4.2 63.2 1.0 O A:ASP130 4.2 60.3 1.0 N A:PRO131 4.3 59.4 1.0 CB A:ILE79 4.4 53.3 1.0 C A:ASP130 4.5 60.3 1.0 CG1 A:ILE79 4.6 54.9 1.0 CB A:PRO131 4.6 57.9 1.0 C A:GLU129 4.8 63.1 1.0 O A:PRO131 4.8 58.2 1.0 C A:PRO131 4.8 57.1 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of Human Kinesin EG5 in Complex with 3-(((2-Aminoethyl)Sulfanyl)(3-Ethylphenyl) Phenylmethyl)Phenol


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 Human Kinesin EG5 in Complex with 3-(((2-Aminoethyl)Sulfanyl)(3-Ethylphenyl) Phenylmethyl)Phenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1369 b:75.0 occ:1.00 CD1 A:PHE185 3.7 76.2 1.0 N A:ASP186 3.7 67.5 1.0 NH2 A:ARG318 4.0 52.3 1.0 CA A:PHE185 4.1 63.8 1.0 CG A:ASP186 4.4 71.7 1.0 C A:PHE185 4.4 65.0 1.0 CE1 A:PHE185 4.5 75.9 1.0 CB A:PHE185 4.5 64.6 1.0 CB A:ASP186 4.5 70.3 1.0 OD1 A:ASP186 4.5 72.0 1.0 CG A:PHE185 4.6 70.2 1.0 OD2 A:ASP186 4.7 74.4 1.0 O A:MET184 4.7 56.3 1.0 CA A:ASP186 4.7 70.6 1.0 NH2 A:ARG312 4.8 80.6 1.0

Chlorine binding site 4 out of 5 in the Crystal Structure of Human Kinesin EG5 in Complex with 3-(((2-Aminoethyl)Sulfanyl)(3-Ethylphenyl) Phenylmethyl)Phenol


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 Human Kinesin EG5 in Complex with 3-(((2-Aminoethyl)Sulfanyl)(3-Ethylphenyl) Phenylmethyl)Phenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1371 b:0.2 occ:1.00 N A:LEU30 3.8 61.7 1.0 CA A:ASN29 4.2 55.8 1.0 C A:ASN29 4.4 58.2 1.0 CB A:LEU30 4.5 66.0 1.0 NH1 A:ARG33 4.6 92.8 1.0 O A:PHE28 4.6 52.9 1.0 CA A:LEU30 4.7 64.6 1.0 CB A:ASN29 4.8 55.2 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of Human Kinesin EG5 in Complex with 3-(((2-Aminoethyl)Sulfanyl)(3-Ethylphenyl) Phenylmethyl)Phenol


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 Human Kinesin EG5 in Complex with 3-(((2-Aminoethyl)Sulfanyl)(3-Ethylphenyl) Phenylmethyl)Phenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1372 b:92.4 occ:1.00 NE A:ARG297 3.8 74.8 1.0 NH2 A:ARG297 4.5 80.5 1.0 CG A:ARG297 4.6 55.7 1.0 CD A:ARG297 4.6 65.4 1.0 CZ A:ARG297 4.6 79.2 1.0 CD1 A:LEU293 4.9 59.2 1.0

J.A.D.Good, F.Wang, O.Rath, H.Y.K.Kaan, S.K.Talapatra, D.Podgorski, S.P.Mackay, F.Kozielski. Optimized S-Trityl-L-Cysteine-Based Inhibitors of Kinesin Spindle Protein with Potent in Vivo Antitumor Activity in Lung Cancer Xenograft Models. J.Med.Chem. V. 56 1878 2013.
ISSN: ISSN 0022-2623
PubMed: 23394180
DOI: 10.1021/JM3014597