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Chlorine in PDB 4bxn: EG5(Wt) Complex

Protein crystallography data

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

Other elements in 4bxn:

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

Cadmium (Cd) 22 atoms

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 10 in 4bxn

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Chlorine binding site 1 out of 10 in the EG5(Wt) Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of EG5(Wt) Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1374

b:54.1
occ:1.00
 CD A:CD1367 2.5 59.4 1.0
OD2 A:ASP91 3.2 54.0 1.0
NZ A:LYS146 3.3 62.2 1.0
CD A:CD1370 3.3 69.2 1.0
CL A:CL1377 4.1 74.7 1.0
O A:CYS87 4.3 60.7 1.0
CG A:ASP91 4.3 55.1 1.0
CE A:LYS146 4.4 61.4 1.0
CB A:ASP91 4.7 56.7 1.0

Chlorine binding site 2 out of 10 in 4bxn

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Chlorine binding site 2 out of 10 in the EG5(Wt) Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of EG5(Wt) Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1375

b:87.3
occ:1.00
 CLA A:6LX1375 0.0 87.3 1.0
N A:ALA218 1.3 70.2 1.0
CAE A:6LX1375 1.7 78.5 1.0
O A:GLU215 2.1 69.6 1.0
C A:GLY217 2.3 69.6 1.0
CA A:ALA218 2.4 68.1 1.0
N A:GLY217 2.4 67.8 1.0
CB A:ALA218 2.7 69.3 1.0
CAP A:6LX1375 2.7 77.2 1.0
CAF A:6LX1375 2.7 79.4 1.0
C A:GLU215 2.7 70.0 1.0
CA A:GLY217 2.8 66.9 1.0
C A:LYS216 2.8 66.9 1.0
O A:LEU214 2.9 65.2 1.0
N A:ALA219 3.1 69.8 1.0
O A:LYS216 3.2 68.5 1.0
C A:ALA218 3.2 68.9 1.0
N A:LYS216 3.4 69.8 1.0
O A:GLY217 3.4 68.7 1.0
CA A:LYS216 3.6 68.0 1.0
CA A:GLU215 3.6 68.5 1.0
C A:LEU214 3.9 65.4 1.0
CAQ A:6LX1375 4.0 75.1 1.0
CAG A:6LX1375 4.1 80.0 1.0
N A:GLU215 4.2 65.8 1.0
NH2 A:ARG221 4.3 66.2 1.0
O A:ALA218 4.4 71.0 1.0
CA A:ALA219 4.5 74.1 1.0
NE A:ARG221 4.5 69.3 1.0
CAR A:6LX1375 4.6 77.8 1.0
CZ A:ARG221 4.9 66.5 1.0
CB A:ALA219 4.9 70.1 1.0
CB A:LYS216 4.9 69.6 1.0
CB A:GLU215 5.0 73.1 1.0

Chlorine binding site 3 out of 10 in 4bxn

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Chlorine binding site 3 out of 10 in the EG5(Wt) Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of EG5(Wt) Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1376

b:85.8
occ:1.00
 O A:GLU42 2.5 87.5 1.0
C A:GLU42 2.9 89.1 1.0
CL A:CL1378 2.9 84.3 1.0
SG A:CYS25 3.0 86.8 1.0
CB A:CYS25 3.2 79.3 1.0
CB A:CYS43 3.2 80.5 1.0
N A:CYS43 3.3 87.2 1.0
CA A:CYS43 3.4 82.1 1.0
CA A:GLU42 4.0 88.5 1.0
N A:GLU42 4.0 88.0 1.0
CB A:VAL50 4.1 75.9 1.0
CG2 A:VAL50 4.1 77.8 1.0
CG1 A:VAL41 4.4 88.5 1.0
CD1 A:ILE336 4.4 81.7 1.0
SG A:CYS43 4.4 79.0 1.0
CG1 A:ILE336 4.4 76.2 1.0
CA A:CYS25 4.6 76.3 1.0
C A:VAL41 4.7 90.8 1.0
CG1 A:VAL50 4.8 78.2 1.0
CB A:VAL41 4.8 89.3 1.0
C A:CYS43 4.9 83.5 1.0

Chlorine binding site 4 out of 10 in 4bxn

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Chlorine binding site 4 out of 10 in the EG5(Wt) Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of EG5(Wt) Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1377

b:74.7
occ:1.00
 SG A:CYS87 2.7 68.0 1.0
CD A:CD1370 2.9 69.2 1.0
CB A:CYS87 3.5 57.8 1.0
O A:CYS87 3.8 60.7 1.0
CD A:CD1367 3.9 59.4 1.0
CL A:CL1374 4.1 54.1 1.0
C A:CYS87 4.4 58.9 1.0
CA A:CYS87 4.5 57.6 1.0

Chlorine binding site 5 out of 10 in 4bxn

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Chlorine binding site 5 out of 10 in the EG5(Wt) Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of EG5(Wt) Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1378

b:84.3
occ:1.00
 SG A:CYS25 2.0 86.8 1.0
C A:GLU42 2.9 89.1 1.0
CL A:CL1376 2.9 85.8 1.0
N A:CYS43 2.9 87.2 1.0
CD A:CD1368 3.0 91.7 1.0
CA A:GLU42 3.1 88.5 1.0
N A:GLU42 3.3 88.0 1.0
O A:VAL41 3.3 94.0 1.0
C A:VAL41 3.4 90.8 1.0
CB A:CYS25 3.5 79.3 1.0
SG A:CYS43 3.6 79.0 1.0
O A:GLU42 3.6 87.5 1.0
CB A:CYS43 3.7 80.5 1.0
CA A:CYS43 3.9 82.1 1.0
CG A:PRO338 4.1 79.9 1.0
CB A:VAL41 4.2 89.3 1.0
CA A:VAL41 4.5 89.0 1.0
CB A:GLU42 4.5 94.2 1.0
CB A:PRO338 4.7 83.2 1.0
CA A:CYS25 4.8 76.3 1.0
CG1 A:VAL41 4.8 88.5 1.0
O A:ARG26 4.9 73.4 1.0
C A:CYS25 5.0 78.0 1.0

Chlorine binding site 6 out of 10 in 4bxn

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Chlorine binding site 6 out of 10 in the EG5(Wt) Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of EG5(Wt) Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1381

b:80.0
occ:1.00
 NH1 A:ARG318 2.1 68.2 1.0
CZ A:ARG318 3.0 71.0 1.0
CB A:ASP186 3.3 67.7 1.0
NH1 A:ARG312 3.4 71.2 1.0
NH2 A:ARG318 3.5 71.2 1.0
CG A:ASP186 3.8 73.3 1.0
NE A:ARG318 4.0 67.7 1.0
OD1 A:ASP186 4.2 73.1 1.0
OD2 A:ASP186 4.4 74.0 1.0
CD A:ARG318 4.5 65.0 1.0
CA A:ASP186 4.6 65.9 1.0
CZ A:ARG312 4.7 73.2 1.0
N A:ASP186 4.9 64.2 1.0

Chlorine binding site 7 out of 10 in 4bxn

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Chlorine binding site 7 out of 10 in the EG5(Wt) Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of EG5(Wt) Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1375

b:87.3
occ:1.00
 CLA B:6LX1375 0.0 87.3 1.0
CAE B:6LX1375 1.7 78.5 1.0
CAF B:6LX1375 2.7 79.4 1.0
CAP B:6LX1375 2.7 77.2 1.0
O B:GLY217 3.0 83.3 1.0
C B:GLY217 3.0 83.1 1.0
CA B:GLY217 3.5 80.8 1.0
CD2 B:LEU160 3.5 69.9 1.0
N B:ALA218 3.6 82.1 1.0
CAG B:6LX1375 4.0 80.0 1.0
CAQ B:6LX1375 4.0 75.1 1.0
CA B:ALA218 4.1 80.2 1.0
CB B:ARG221 4.3 82.8 1.0
O B:LEU214 4.4 79.2 1.0
CAR B:6LX1375 4.5 77.8 1.0
N B:GLY217 4.7 82.5 1.0
CD B:ARG221 4.8 85.3 1.0
CG B:ARG221 4.9 81.0 1.0
CG B:LEU160 5.0 65.8 1.0

Chlorine binding site 8 out of 10 in 4bxn

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Chlorine binding site 8 out of 10 in the EG5(Wt) Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of EG5(Wt) Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1377

b:67.9
occ:1.00
 N B:GLY268 2.9 67.5 1.0
O B:GLY268 3.1 69.8 1.0
CB B:ALA267 3.3 68.2 1.0
C B:ALA267 3.4 66.3 1.0
CA B:ARG234 3.5 75.1 1.0
CA B:GLY268 3.5 68.4 1.0
O B:SER233 3.7 74.2 1.0
CA B:ALA267 3.7 67.2 1.0
C B:GLY268 3.7 68.2 1.0
O B:ARG234 3.8 72.2 1.0
C B:ARG234 4.1 73.7 1.0
O B:ALA267 4.2 65.7 1.0
N B:ARG234 4.2 75.7 1.0
CG B:ARG234 4.3 74.8 1.0
C B:SER233 4.3 73.9 1.0
CB B:ARG234 4.4 73.6 1.0

Chlorine binding site 9 out of 10 in 4bxn

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Chlorine binding site 9 out of 10 in the EG5(Wt) Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of EG5(Wt) Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1385

b:83.8
occ:1.00
 ND2 B:ASN190 3.2 78.7 1.0
OD2 B:ASP322 3.6 70.8 1.0
NZ B:LYS260 3.8 66.9 1.0
CG B:ASN190 4.1 78.1 1.0
CB B:ASN190 4.3 76.5 1.0
CD B:CD1372 4.3 0.1 1.0
CD B:CD1373 4.4 0.1 1.0
CG B:ASP322 4.6 71.0 1.0
CB B:ASP322 4.8 67.0 1.0
CE B:LYS260 4.8 65.5 1.0
CA B:GLY193 4.9 70.7 1.0
OD1 B:ASN190 5.0 75.9 1.0

Chlorine binding site 10 out of 10 in 4bxn

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of EG5(Wt) Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1386

b:66.8
occ:1.00
 CD B:CD1372 3.2 0.1 1.0
CE B:LYS260 3.9 65.5 1.0
CG1 B:ILE258 4.3 55.9 1.0
ND2 B:ASN98 4.3 59.8 1.0
O B:ILE258 4.5 59.6 1.0
CD B:LYS260 4.6 61.7 1.0
O B:GLY96 4.9 51.3 1.0
CG2 B:ILE258 4.9 63.3 1.0
CG B:LYS260 4.9 57.5 1.0
NZ B:LYS260 5.0 66.9 1.0

Reference:

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
Page generated: Sat Dec 12 10:27:48 2020

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