Chlorine in PDB 4a5y: Intermediate State of Human Kinesin EG5 in Complex with Ispinesib

The structure of Intermediate State of Human Kinesin EG5 in Complex with Ispinesib, PDB code: 4a5y 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)	29.603 / 2.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	85.630, 91.930, 163.900, 90.00, 90.00, 90.00
R / Rfree (%)	20.08 / 26.78

The structure of Intermediate State of Human Kinesin EG5 in Complex with Ispinesib also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Intermediate State of Human Kinesin EG5 in Complex with Ispinesib (pdb code 4a5y). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Intermediate State of Human Kinesin EG5 in Complex with Ispinesib, PDB code: 4a5y:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Intermediate State of Human Kinesin EG5 in Complex with Ispinesib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Intermediate State of Human Kinesin EG5 in Complex with Ispinesib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1364 b:74.9 occ:1.00 NZ A:LYS207 2.9 75.1 1.0 CE A:LYS207 3.2 66.5 1.0 NE2 A:HIS141 3.6 49.8 1.0 CD2 A:HIS141 4.3 47.7 1.0 CD A:LYS207 4.6 70.2 1.0 CE1 A:HIS141 4.6 56.9 1.0

Chlorine binding site 2 out of 5 in the Intermediate State of Human Kinesin EG5 in Complex with Ispinesib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Intermediate State of Human Kinesin EG5 in Complex with Ispinesib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1365 b:41.5 occ:1.00 CLD A:G7X1365 0.0 41.5 1.0 CAE A:G7X1365 1.7 41.4 1.0 CAF A:G7X1365 2.7 38.5 1.0 CAP A:G7X1365 2.8 30.6 1.0 CD2 A:LEU160 3.1 39.3 1.0 CZ A:ARG221 3.5 42.9 1.0 O A:GLY217 3.7 34.6 1.0 NE A:ARG221 3.7 42.0 1.0 C A:GLY217 3.7 38.2 1.0 NH1 A:ARG221 3.8 39.7 1.0 NH2 A:ARG221 3.9 37.1 1.0 N A:ALA218 3.9 41.2 1.0 CAG A:G7X1365 4.0 37.8 1.0 CAQ A:G7X1365 4.0 34.0 1.0 CD A:ARG221 4.1 37.2 1.0 CA A:ALA218 4.2 38.5 1.0 CA A:GLY217 4.3 33.1 1.0 CAR A:G7X1365 4.5 33.2 1.0 CD1 A:LEU171 4.5 47.0 1.0 CB A:ARG221 4.5 39.1 1.0 O A:LEU214 4.5 31.9 1.0 CG A:LEU160 4.6 40.0 1.0 CB A:ALA218 4.9 38.1 1.0 CG A:ARG221 5.0 39.5 1.0

Chlorine binding site 3 out of 5 in the Intermediate State of Human Kinesin EG5 in Complex with Ispinesib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Intermediate State of Human Kinesin EG5 in Complex with Ispinesib within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1363 b:56.9 occ:1.00 CLD B:G7X1363 0.0 56.9 1.0 CAE B:G7X1363 1.7 51.5 1.0 CAF B:G7X1363 2.7 45.1 1.0 CAP B:G7X1363 2.7 45.6 1.0 CD2 B:LEU160 3.0 51.4 1.0 NH1 B:ARG221 3.1 56.0 1.0 CZ B:ARG221 3.4 54.1 1.0 O B:GLY217 3.6 54.3 1.0 NE B:ARG221 3.7 52.3 1.0 C B:GLY217 3.7 52.2 1.0 CD B:ARG221 3.9 56.6 1.0 N B:ALA218 3.9 51.7 1.0 CA B:ALA218 3.9 51.7 1.0 CAG B:G7X1363 4.0 45.5 1.0 CAQ B:G7X1363 4.0 45.8 1.0 NH2 B:ARG221 4.0 48.6 1.0 CD1 B:LEU171 4.2 52.8 1.0 CA B:GLY217 4.4 45.8 1.0 CB B:ARG221 4.4 51.5 1.0 CG B:LEU160 4.5 46.9 1.0 CB B:ALA218 4.5 43.7 1.0 O B:LEU214 4.5 44.8 1.0 CAR B:G7X1363 4.5 47.8 1.0 CD2 B:LEU214 4.7 46.0 1.0 CG B:ARG221 4.8 52.7 1.0

Chlorine binding site 4 out of 5 in the Intermediate State of Human Kinesin EG5 in Complex with Ispinesib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Intermediate State of Human Kinesin EG5 in Complex with Ispinesib within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1368 b:38.3 occ:1.00 O A:HOH2072 3.1 47.9 1.0 N C:GLY198 3.2 30.6 1.0 N A:GLY198 3.3 31.9 1.0 O C:HOH2109 3.5 38.4 1.0 CA C:LYS197 3.7 32.3 1.0 CA A:LYS197 3.9 32.7 1.0 C C:LYS197 4.0 27.9 1.0 C A:LYS197 4.1 32.6 1.0 O C:ILE196 4.1 31.4 1.0 O A:ILE196 4.1 31.6 1.0 CA C:GLY198 4.1 24.2 1.0 CA A:GLY198 4.1 34.7 1.0 CG C:LYS197 4.2 32.7 1.0 CG A:LYS197 4.3 36.8 1.0 CG2 C:ILE195 4.5 32.6 1.0 CB C:LYS197 4.5 33.9 1.0 CG2 A:ILE195 4.6 37.0 1.0 N C:LYS197 4.7 32.0 1.0 CB A:LYS197 4.7 37.4 1.0 C C:ILE196 4.7 30.2 1.0 C A:ILE196 4.7 37.5 1.0 N A:LYS197 4.8 37.9 1.0 N C:LEU199 4.8 26.5 1.0 N A:LEU199 4.8 29.1 1.0 C A:GLY198 4.9 36.2 1.0 C C:GLY198 4.9 26.7 1.0

Chlorine binding site 5 out of 5 in the Intermediate State of Human Kinesin EG5 in Complex with Ispinesib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Intermediate State of Human Kinesin EG5 in Complex with Ispinesib within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1369 b:37.6 occ:1.00 CLD C:G7X1369 0.0 37.6 1.0 CAE C:G7X1369 1.8 32.4 1.0 CAP C:G7X1369 2.7 24.4 1.0 CAF C:G7X1369 2.8 26.4 1.0 CD2 C:LEU160 3.1 33.2 1.0 C C:GLY217 3.6 26.6 1.0 O C:GLY217 3.7 26.4 1.0 NH2 C:ARG221 3.7 34.0 1.0 N C:ALA218 3.7 28.1 1.0 CZ C:ARG221 3.9 34.9 1.0 NE C:ARG221 4.0 37.2 1.0 CAQ C:G7X1369 4.0 27.6 1.0 CD1 C:LEU171 4.0 36.2 1.0 CA C:GLY217 4.1 27.2 1.0 CAG C:G7X1369 4.1 26.1 1.0 CA C:ALA218 4.2 31.8 1.0 NH1 C:ARG221 4.4 33.6 1.0 CAR C:G7X1369 4.6 23.3 1.0 O C:LEU214 4.6 27.5 1.0 CG C:LEU160 4.6 29.0 1.0 CB C:ARG221 4.7 30.0 1.0 CB C:LEU171 4.7 27.2 1.0 CD C:ARG221 4.8 33.7 1.0 CG C:ARG221 4.9 33.1 1.0 CB C:ALA218 4.9 23.4 1.0 CD2 C:LEU172 5.0 29.2 1.0

H.Y.K.Kaan, J.Major, K.Tkocz, F.Kozielski, S.S.Rosenfeld. "Snapshots" of Ispinesib-Induced Conformational Changes in the Mitotic Kinesin EG5. J.Biol.Chem. V. 288 18588 2013.
ISSN: ISSN 0021-9258
PubMed: 23658017
DOI: 10.1074/JBC.M113.462648