Cadmium in PDB 4bxn: EG5(Wt) Complex

The structure of EG5(Wt) Complex, PDB code: 4bxn was solved by S.K.Talapatra, N.G.Anthony, S.P.Mackay, F.Kozielski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.94 / 2.79
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	81.426, 81.426, 115.202, 90.00, 90.00, 120.00
R / Rfree (%)	23 / 27.4

The structure of EG5(Wt) Complex also contains other interesting chemical elements:

Chlorine

(Cl)

10 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 22;

Binding sites:

The binding sites of Cadmium atom in the EG5(Wt) Complex (pdb code 4bxn). This binding sites where shown within 5.0 Angstroms radius around Cadmium atom.
In total 22 binding sites of Cadmium where determined in the EG5(Wt) Complex, PDB code: 4bxn:
Jump to Cadmium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Cadmium binding site 1 out of 22 in the EG5(Wt) Complex


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 1 of EG5(Wt) Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd1365 b:66.8 occ:1.00 SG B:CYS87 1.8 62.4 1.0 OE2 A:GLU313 2.2 49.4 1.0 O A:HOH2022 2.6 43.6 1.0 CD A:GLU313 3.0 58.7 1.0 OE1 A:GLU313 3.1 60.7 1.0 CB B:CYS87 3.3 52.1 1.0 CB A:PRO310 3.8 60.2 1.0 CB B:ARG83 4.0 58.9 1.0 CD B:CD1370 4.1 60.8 1.0 CG A:PRO310 4.3 59.5 1.0 CA B:ARG83 4.3 54.7 1.0 CD B:ARG83 4.3 65.1 1.0 NH1 A:ARG297 4.3 61.3 1.0 CG A:GLU313 4.4 60.7 1.0 CG B:ARG83 4.5 61.1 1.0 CA B:CYS87 4.5 50.8 1.0 CE1 A:HIS308 4.7 56.1 1.0 O B:ARG83 4.8 54.4 1.0 CD A:ARG297 5.0 57.9 1.0

Cadmium binding site 2 out of 22 in the EG5(Wt) Complex


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 2 of EG5(Wt) Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd1366 b:86.4 occ:1.00 CZ3 A:TRP127 3.7 75.7 1.0 CH2 A:TRP127 4.0 74.0 1.0 CG A:ASP208 4.0 79.5 1.0 OE1 A:GLU128 4.1 79.1 1.0 CD A:GLU128 4.4 78.8 1.0 OE2 A:GLU128 4.4 76.4 1.0 OD1 A:ASP208 4.5 80.8 1.0 CE3 A:TRP127 4.7 74.9 1.0

Cadmium binding site 3 out of 22 in the EG5(Wt) Complex


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 3 of EG5(Wt) Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd1367 b:59.4 occ:1.00 OD2 A:ASP91 1.5 54.0 1.0 O A:CYS87 2.1 60.7 1.0 CD A:CD1370 2.3 69.2 1.0 CL A:CL1374 2.5 54.1 1.0 CG A:ASP91 2.7 55.1 1.0 C A:CYS87 3.3 58.9 1.0 OD1 A:ASP91 3.4 56.2 1.0 CA A:PRO88 3.7 56.1 1.0 CB A:ASP91 3.8 56.7 1.0 CL A:CL1377 3.9 74.7 1.0 N A:PRO88 4.0 56.8 1.0 NZ A:LYS146 4.3 62.2 1.0 O A:PRO88 4.3 55.8 1.0 C A:PRO88 4.4 56.5 1.0 CA A:CYS87 4.5 57.6 1.0 SG A:CYS87 4.6 68.0 1.0 N A:ASP91 4.8 51.1 1.0 CB A:CYS87 4.8 57.8 1.0 CA A:ASP91 4.9 52.5 1.0 CB A:PRO88 4.9 56.9 1.0

Cadmium binding site 4 out of 22 in the EG5(Wt) Complex


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 4 of EG5(Wt) Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd1368 b:91.7 occ:1.00 SG A:CYS25 2.3 86.8 1.0 N A:ARG26 2.6 78.9 1.0 O A:ARG26 2.7 73.4 1.0 C A:ARG26 2.7 74.1 1.0 C A:CYS25 2.8 78.0 1.0 CA A:ARG26 2.9 77.0 1.0 CL A:CL1378 3.0 84.3 1.0 SG A:CYS43 3.2 79.0 1.0 CB A:ALA74 3.2 74.9 1.0 O A:CYS25 3.2 78.2 1.0 CB A:CYS25 3.3 79.3 1.0 N A:PRO27 3.5 75.9 1.0 CA A:CYS25 3.6 76.3 1.0 CA A:ALA74 3.8 74.8 1.0 N A:ALA74 3.8 76.7 1.0 CG A:PRO338 4.1 79.9 1.0 CA A:PRO27 4.3 73.3 1.0 CB A:CYS43 4.4 80.5 1.0 CB A:ARG26 4.4 78.5 1.0 CD A:PRO27 4.4 74.0 1.0 C A:GLY73 4.6 75.5 1.0 N A:CYS25 4.9 75.5 1.0 N A:CYS43 4.9 87.2 1.0

Cadmium binding site 5 out of 22 in the EG5(Wt) Complex


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 5 of EG5(Wt) Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd1369 b:0.8 occ:1.00 O A:SER232 2.5 83.9 1.0 CA A:SER233 3.0 81.0 1.0 O2B A:ADP601 3.1 71.0 1.0 C A:SER232 3.2 85.4 1.0 O A:LEU266 3.4 77.0 1.0 N A:SER233 3.4 83.0 1.0 O A:SER233 3.5 80.7 1.0 CE A:LYS111 3.6 71.5 1.0 C A:SER233 3.6 81.7 1.0 CB A:THR107 3.6 77.1 1.0 PB A:ADP601 3.8 78.5 1.0 CA A:THR107 3.9 77.1 1.0 O3B A:ADP601 3.9 79.6 1.0 NZ A:LYS111 4.0 68.2 1.0 CB A:SER233 4.2 80.5 1.0 O1B A:ADP601 4.2 74.4 1.0 CG2 A:THR107 4.4 75.6 1.0 C A:LEU266 4.4 75.4 1.0 CA A:SER232 4.5 86.6 1.0 N A:GLY108 4.5 78.8 1.0 CA A:ALA267 4.5 75.2 1.0 O A:GLN106 4.6 75.7 1.0 N A:GLY268 4.7 72.2 1.0 OG1 A:THR107 4.7 77.5 1.0 N A:ARG234 4.8 80.0 1.0 C A:THR107 4.8 80.9 1.0 C A:ALA267 4.8 71.6 1.0 N A:THR107 4.8 75.1 1.0 CB A:SER232 4.9 86.0 1.0 N A:ALA267 4.9 74.0 1.0 CD A:LYS111 4.9 68.4 1.0

Cadmium binding site 6 out of 22 in the EG5(Wt) Complex


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 6 of EG5(Wt) Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd1370 b:69.2 occ:1.00 O A:CYS87 1.7 60.7 1.0 CD A:CD1367 2.3 59.4 1.0 SG A:CYS87 2.5 68.0 1.0 C A:CYS87 2.6 58.9 1.0 CL A:CL1377 2.9 74.7 1.0 CA A:CYS87 3.0 57.6 1.0 CB A:CYS87 3.1 57.8 1.0 OD2 A:ASP91 3.3 54.0 1.0 CL A:CL1374 3.3 54.1 1.0 NE2 A:GLN142 3.7 60.3 1.0 N A:PRO88 3.9 56.8 1.0 NZ A:LYS146 4.0 62.2 1.0 CG A:ASP91 4.3 55.1 1.0 N A:CYS87 4.4 57.8 1.0 CA A:PRO88 4.4 56.1 1.0 CD A:GLN142 4.8 57.4 1.0 CE A:LYS146 4.9 61.4 1.0 O A:VAL86 4.9 54.1 1.0 OD1 A:ASP91 4.9 56.2 1.0 CD A:PRO88 5.0 56.5 1.0

Cadmium binding site 7 out of 22 in the EG5(Wt) Complex


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 7 of EG5(Wt) Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd1371 b:0.2 occ:1.00 OE1 A:GLU247 3.1 75.2 1.0 OD1 A:ASN150 3.8 77.7 1.0 CD A:GLU247 3.9 76.1 1.0 OE2 A:GLU247 4.0 79.5 1.0 ND2 A:ASN150 4.4 77.4 1.0 CG A:ASN150 4.5 75.0 1.0 CE A:MET95 4.7 59.0 1.0 CG2 A:THR152 4.9 67.3 1.0

Cadmium binding site 8 out of 22 in the EG5(Wt) Complex


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 8 of EG5(Wt) Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd1372 b:0.9 occ:1.00 OD2 A:ASP186 2.4 74.0 1.0 OE2 B:GLU247 3.2 70.1 1.0 CG A:ASP186 3.6 73.3 1.0 CD B:GLU247 4.1 72.4 1.0 OE1 B:GLU247 4.1 74.2 1.0 CB A:ASP186 4.3 67.7 1.0 CA A:PRO188 4.5 75.4 1.0 O A:ASP187 4.5 72.7 1.0 OD1 A:ASP186 4.5 73.1 1.0 N A:PRO188 4.6 76.0 1.0 C A:ASP187 4.6 71.9 1.0 CG A:PRO188 5.0 74.7 1.0 C A:ASP186 5.0 67.7 1.0

Cadmium binding site 9 out of 22 in the EG5(Wt) Complex


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 9 of EG5(Wt) Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd1373 b:0.2 occ:1.00 NZ A:LYS157 2.4 61.6 1.0 CE A:LYS157 3.9 70.5 1.0 NE2 A:HIS244 4.5 61.1 1.0 CD2 A:HIS244 4.5 60.6 1.0 CD A:LYS157 4.7 64.8 1.0 CE1 A:HIS244 4.9 59.0 0.0 CG A:HIS244 4.9 59.9 1.0

Cadmium binding site 10 out of 22 in the EG5(Wt) Complex


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 10 of EG5(Wt) Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Cd1365 b:82.1 occ:1.00 SG B:CYS25 1.2 69.9 1.0 CD B:CD1367 2.6 78.5 1.0 O B:HOH2002 2.7 76.2 1.0 O B:CYS25 2.9 73.5 1.0 CB B:CYS25 3.0 73.5 1.0 N B:ALA74 3.1 71.4 1.0 C B:CYS25 3.5 71.0 1.0 CB B:ALA74 3.7 73.5 1.0 SG B:CYS43 3.8 68.8 1.0 CA B:CYS25 3.8 71.2 1.0 C B:GLY73 3.8 75.1 1.0 CA B:GLY73 3.8 76.8 1.0 CA B:ALA74 3.9 73.8 1.0 O B:ARG26 4.0 73.2 1.0 C B:ARG26 4.4 72.9 1.0 N B:ARG26 4.5 69.6 1.0 N B:CYS25 4.6 70.0 1.0 N B:PRO27 4.9 76.2 1.0 O B:GLY73 4.9 76.2 1.0 CA B:ARG26 5.0 70.1 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