Chlorine in PDB 4as7: EG5 Complex 1

The structure of EG5 Complex 1, PDB code: 4as7 was solved by S.K.Talapatra, F.Kozielski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.936 / 2.40
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	81.070, 81.070, 123.961, 90.00, 90.00, 120.00
R / Rfree (%)	15.89 / 21.24

The structure of EG5 Complex 1 also contains other interesting chemical elements:

Cadmium	(Cd)	6 atoms
Cobalt	(Co)	1 atom

The binding sites of Chlorine atom in the EG5 Complex 1 (pdb code 4as7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the EG5 Complex 1, PDB code: 4as7:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the EG5 Complex 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of EG5 Complex 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1365 b:25.6 occ:1.00 NE2 A:HIS38 3.4 30.2 1.0 CD2 A:HIS38 3.6 27.6 1.0 CD1 A:LEU57 4.4 34.4 1.0 CB A:LEU57 4.6 33.5 1.0 CE1 A:HIS38 4.7 31.4 1.0 CB A:SER340 4.7 20.4 1.0 CA A:LEU57 4.8 35.5 1.0 CG A:HIS38 4.9 33.3 1.0 OG A:SER340 5.0 24.1 1.0 CG A:LEU57 5.0 39.0 1.0

Chlorine binding site 2 out of 5 in the EG5 Complex 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of EG5 Complex 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1366 b:21.6 occ:1.00 CD A:CD1370 2.6 16.8 1.0 O A:HOH2069 3.1 26.4 1.0 O A:HOH2120 3.5 27.5 1.0 OD1 A:ASP91 3.7 16.3 1.0 OD2 A:ASP91 3.9 15.4 1.0 SG A:CYS87 4.0 16.2 1.0 CG A:ASP91 4.1 17.2 1.0 CE A:LYS146 4.6 21.2 1.0 NZ A:LYS146 4.7 20.7 1.0 O A:HOH2066 4.7 19.4 1.0

Chlorine binding site 3 out of 5 in the EG5 Complex 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of EG5 Complex 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1367 b:13.6 occ:1.00 CD A:CD1374 2.4 16.1 1.0 CE1 A:HIS308 3.5 14.9 1.0 CD A:ARG297 3.5 15.5 1.0 OE1 A:GLU313 3.5 16.4 1.0 CL A:CL1376 3.8 18.9 1.0 NH1 A:ARG297 3.9 17.6 1.0 CG A:PRO310 3.9 15.3 1.0 CB A:PRO310 4.0 15.0 1.0 NE A:ARG297 4.3 20.4 1.0 ND1 A:HIS308 4.3 16.4 1.0 CD A:GLU313 4.4 20.2 1.0 CZ A:ARG297 4.4 15.6 1.0 NE2 A:HIS308 4.5 14.1 1.0 OE2 A:GLU313 4.5 21.1 1.0 O A:HOH2225 4.6 22.3 1.0 CD A:PRO310 4.8 12.6 1.0 CG A:ARG297 4.8 14.1 1.0

Chlorine binding site 4 out of 5 in the EG5 Complex 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of EG5 Complex 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1375 b:20.3 occ:1.00 CLA A:6LX1375 0.0 20.3 1.0 CAE A:6LX1375 1.7 22.1 1.0 CAF A:6LX1375 2.7 19.4 1.0 CAP A:6LX1375 2.7 19.3 1.0 CD2 A:LEU160 3.3 20.6 1.0 NH1 A:ARG221 3.4 19.9 1.0 C A:GLY217 3.4 22.6 1.0 O A:GLY217 3.6 21.2 1.0 N A:ALA218 3.6 20.7 1.0 CZ A:ARG221 3.6 26.8 1.0 O A:HOH2136 3.9 22.5 1.0 NE A:ARG221 3.9 28.7 1.0 CA A:ALA218 3.9 25.5 1.0 CA A:GLY217 3.9 22.5 1.0 CAG A:6LX1375 4.0 18.8 1.0 CAQ A:6LX1375 4.0 17.1 1.0 CD A:ARG221 4.0 24.9 1.0 O A:LEU214 4.2 20.5 1.0 NH2 A:ARG221 4.2 23.6 1.0 CD1 A:LEU171 4.3 31.0 1.0 CB A:ALA218 4.5 20.6 1.0 CAR A:6LX1375 4.5 18.2 1.0 CB A:ARG221 4.6 26.4 1.0 CG A:LEU160 4.6 22.3 1.0 CD2 A:LEU214 4.7 17.5 1.0 CG A:ARG221 5.0 25.8 1.0

Chlorine binding site 5 out of 5 in the EG5 Complex 1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of EG5 Complex 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1376 b:18.9 occ:1.00 CD A:CD1374 2.4 16.1 1.0 OE2 A:GLU313 3.7 21.1 1.0 CL A:CL1367 3.8 13.6 1.0 OE1 A:GLU313 4.1 16.4 1.0 CD A:GLU313 4.2 20.2 1.0 NH1 A:ARG297 4.9 17.6 1.0

S.K.Talapatra, N.G.Anthony, S.P.Mackay, F.Kozielski. The Mitotic Kinesin EG5 Overcomes Inhibition to the Phase I/II Clinical Candidate SB743921 By An Allosteric Resistance Mechanism. J.Med.Chem. V. 56 6317 2013.
ISSN: ISSN 0022-2623
PubMed: 23875972
DOI: 10.1021/JM4006274