Chlorine in PDB 4a51: Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride

The structure of Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride, PDB code: 4a51 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)	29.991 / 2.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	145.840, 156.400, 170.160, 90.00, 90.00, 90.00
R / Rfree (%)	22.06 / 28.04

The structure of Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride also contains other interesting chemical elements:

Magnesium

(Mg)

7 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 14;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride (pdb code 4a51). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 14 binding sites of Chlorine where determined in the Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride, PDB code: 4a51:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 14 in the Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride


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 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1364 b:75.6 occ:1.00 N A:ASP186 3.1 66.8 1.0 O A:HOH2008 3.1 67.6 1.0 CA A:PHE185 3.6 59.5 1.0 CB A:PHE185 3.7 58.7 1.0 CG A:ASP186 3.7 77.5 1.0 CB A:ASP186 3.7 70.3 1.0 OD2 A:ASP186 3.8 81.9 1.0 C A:PHE185 3.9 59.3 1.0 CA A:ASP186 4.0 69.1 1.0 OD1 A:ASP186 4.3 69.1 1.0 NH2 A:ARG318 4.3 61.2 1.0 CD1 A:PHE185 4.5 58.1 1.0 CG A:PHE185 4.6 59.6 1.0 O A:MET184 5.0 52.6 1.0

Chlorine binding site 2 out of 14 in the Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride


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 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1365 b:95.6 occ:1.00 O A:HOH2031 2.8 67.6 1.0 ND1 A:HIS354 3.2 64.4 1.0 CE1 A:HIS354 3.2 55.6 1.0 ND2 A:ASN358 4.3 71.3 1.0 NE2 A:HIS354 4.5 57.4 1.0 CG A:HIS354 4.6 58.6 1.0

Chlorine binding site 3 out of 14 in the Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride


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 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1366 b:89.7 occ:1.00 NH1 A:ARG138 3.3 57.7 1.0 O A:GLU129 3.5 82.7 1.0 NH2 A:ARG138 3.9 51.6 1.0 O A:ASP130 4.0 64.5 1.0 CZ A:ARG138 4.0 55.2 1.0 CA A:PRO131 4.2 68.1 1.0 CD1 A:ILE79 4.2 64.6 1.0 C A:GLU129 4.2 80.8 1.0 C A:ASP130 4.3 63.2 1.0 N A:PRO131 4.3 69.4 1.0 CA A:GLU129 4.8 73.5 1.0 CB A:ILE79 4.9 61.7 1.0

Chlorine binding site 4 out of 14 in the Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride


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 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1367 b:73.9 occ:1.00 O A:HOH2007 2.8 50.4 1.0 CB A:CYS43 3.7 55.7 1.0 O A:HOH2004 3.9 51.7 1.0 N A:ALA74 4.0 53.8 1.0 N A:CYS43 4.0 47.0 1.0 SG A:CYS43 4.2 60.1 1.0 CA A:GLY73 4.2 49.7 1.0 CA A:CYS43 4.5 49.5 1.0 C A:GLY73 4.6 51.5 1.0 O A:VAL41 4.7 53.3 1.0 O A:CYS43 4.7 63.4 1.0 CB A:ALA74 4.7 50.9 1.0 OE1 A:GLU42 4.8 68.8 1.0 C A:GLU42 5.0 47.7 1.0

Chlorine binding site 5 out of 14 in the Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride


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 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1364 b:80.5 occ:1.00 O B:HOH2007 3.5 52.7 1.0 N B:CYS43 3.9 45.8 1.0 N B:ALA74 4.0 51.9 1.0 O B:HOH2004 4.0 51.0 1.0 CA B:GLY73 4.2 51.8 1.0 O B:VAL41 4.3 40.3 1.0 CB B:CYS43 4.4 59.5 1.0 SG B:CYS43 4.4 61.0 1.0 CB B:ALA74 4.5 43.5 1.0 CA B:GLU42 4.6 48.5 1.0 CA B:CYS43 4.7 49.5 1.0 C B:GLY73 4.7 50.0 1.0 C B:GLU42 4.7 45.5 1.0 O B:CYS43 4.7 63.3 1.0 OE1 B:GLU42 4.8 76.1 1.0 CA B:ALA74 4.9 46.6 1.0

Chlorine binding site 6 out of 14 in the Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride


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 Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1365 b:78.7 occ:1.00 N B:ASP186 3.3 61.5 1.0 OD2 B:ASP186 3.6 70.8 1.0 CB B:ASP186 3.9 65.9 1.0 CA B:PHE185 4.0 58.5 1.0 C B:PHE185 4.1 57.7 1.0 NH2 B:ARG318 4.2 61.0 1.0 CA B:ASP186 4.2 63.2 1.0 CG B:ASP186 4.3 75.0 1.0 CB B:PHE185 4.4 60.0 1.0 NH1 B:ARG312 4.4 80.0 1.0 NH2 B:ARG312 4.9 83.6 1.0 O B:MET184 4.9 46.6 1.0 CD1 B:PHE185 5.0 67.5 1.0

Chlorine binding site 7 out of 14 in the Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1367 b:62.4 occ:1.00 O C:HOH2009 3.1 38.9 1.0 CL C:CL1368 3.5 56.9 1.0 N C:CYS43 3.6 42.5 1.0 OE1 C:GLU42 3.8 65.7 1.0 CB C:CYS43 4.1 47.9 1.0 N C:ALA74 4.2 49.5 1.0 SG C:CYS43 4.3 50.3 1.0 CA C:CYS43 4.4 43.7 1.0 CA C:GLY73 4.4 37.0 1.0 CA C:GLU42 4.5 37.0 1.0 C C:GLU42 4.6 38.9 1.0 O C:CYS43 4.6 43.4 1.0 O C:VAL41 4.6 40.9 1.0 O C:HOH2007 4.8 35.8 1.0 C C:GLY73 4.9 42.0 1.0 CB C:ALA74 4.9 33.0 1.0 CD C:GLU42 5.0 60.7 1.0

Chlorine binding site 8 out of 14 in the Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1368 b:56.9 occ:1.00 CL C:CL1367 3.5 62.4 1.0 N C:SER75 3.7 44.3 1.0 N C:ALA74 3.8 49.5 1.0 OG C:SER75 3.8 51.2 1.0 CB C:SER75 4.0 45.5 1.0 C C:GLY73 4.4 42.0 1.0 CA C:ALA74 4.5 37.1 1.0 CA C:SER75 4.5 38.6 1.0 CA C:GLY73 4.6 37.0 1.0 C C:ALA74 4.6 44.3 1.0 CB C:ALA74 4.6 33.0 1.0

Chlorine binding site 9 out of 14 in the Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1369 b:97.0 occ:1.00 ND1 C:HIS354 3.4 58.1 1.0 CE1 C:HIS354 3.6 66.3 1.0 ND2 C:ASN358 4.1 65.9 1.0 CA C:ARG355 4.7 47.5 1.0 CG C:HIS354 4.7 60.4 1.0 NE2 C:HIS354 4.9 65.4 1.0 N C:ARG355 4.9 48.4 1.0 O C:HIS354 5.0 53.7 1.0

Chlorine binding site 10 out of 14 in the Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Human Kinesin EG5 in Complex with 1-(3-(((2-Aminoethyl)Thio)Diphenylmethyl)Phenyl)Ethanone Hydrochloride within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl1363 b:79.2 occ:1.00 O D:HOH2037 2.4 72.9 1.0 NH2 D:ARG318 3.5 72.2 1.0 N D:ASP186 3.6 80.2 1.0 CB D:ASP186 4.0 77.5 1.0 CG D:ASP186 4.2 82.6 1.0 NH1 D:ARG312 4.2 72.3 1.0 CA D:PHE185 4.3 70.9 1.0 OD2 D:ASP186 4.3 75.2 1.0 C D:PHE185 4.4 75.0 1.0 CA D:ASP186 4.5 76.9 1.0 CD1 D:PHE185 4.5 78.6 1.0 CZ D:ARG318 4.7 69.2 1.0 NH2 D:ARG312 4.7 71.3 1.0 O D:MET184 4.8 65.2 1.0 OD1 D:ASP186 4.8 82.9 1.0 CB D:PHE185 4.8 63.7 1.0 CZ D:ARG312 5.0 74.8 1.0

F.Wang, J.A.D.Good, O.Rath, H.Y.K.Kaan, O.B.Sutcliffe, S.P.Mackay, F.Kozielski. Triphenylbutanamines: Kinesin Spindle Protein Inhibitors with in Vivo Antitumor Activity. J.Med.Chem. V. 55 1511 2012.
ISSN: ISSN 0022-2623
PubMed: 22248262
DOI: 10.1021/JM201195M