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Chlorine in PDB 4b7b: EG5-3

Protein crystallography data

The structure of EG5-3, PDB code: 4b7b 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) 27.911 / 2.50
Space group P 65
Cell size a, b, c (Å), α, β, γ (°) 81.500, 81.500, 114.921, 90.00, 90.00, 120.00
R / Rfree (%) 17.92 / 25.04

Other elements in 4b7b:

The structure of EG5-3 also contains other interesting chemical elements:

Cadmium (Cd) 11 atoms
Cobalt (Co) 5 atoms
Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the EG5-3 (pdb code 4b7b). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 10 binding sites of Chlorine where determined in the EG5-3, PDB code: 4b7b:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 10 in 4b7b

Go back to Chlorine Binding Sites List in 4b7b
Chlorine binding site 1 out of 10 in the EG5-3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of EG5-3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1374

b:43.9
occ:1.00
 O A:HOH2025 2.1 32.6 1.0
CD A:CD1366 3.1 29.8 1.0
O A:HOH2012 3.1 27.3 1.0
N A:CYS43 3.5 27.5 1.0
O A:VAL41 3.6 26.3 1.0
O A:HOH2021 3.9 27.2 1.0
CL A:CL1376 3.9 27.4 1.0
CA A:GLU42 4.0 27.6 1.0
O A:HOH2037 4.0 33.8 1.0
C A:GLU42 4.2 28.6 1.0
SG A:CYS43 4.4 25.3 1.0
CB A:CYS43 4.4 29.5 1.0
C A:VAL41 4.5 25.5 1.0
CA A:CYS43 4.5 28.9 1.0
N A:GLU42 4.7 28.2 1.0
O A:CYS43 4.8 35.8 1.0

Chlorine binding site 2 out of 10 in 4b7b

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Chlorine binding site 2 out of 10 in the EG5-3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of EG5-3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1375

b:55.9
occ:1.00
 O A:HOH2030 2.7 42.8 1.0
O A:HOH2177 2.9 33.6 1.0
CD A:CD1365 2.9 60.8 1.0
CD2 A:HIS354 3.6 27.5 1.0
NE2 A:HIS354 3.8 30.8 1.0
OE2 A:GLU351 4.4 37.4 1.0
ND2 A:ASN358 4.6 34.4 1.0
O A:HOH2178 4.7 34.7 1.0
CG A:HIS354 4.9 29.1 1.0

Chlorine binding site 3 out of 10 in 4b7b

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Chlorine binding site 3 out of 10 in the EG5-3


Mono view


Stereo pair view

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

b:27.4
occ:1.00
 CD A:CD1366 2.5 29.8 1.0
CD A:CD1367 2.6 28.8 1.0
O A:HOH2025 3.2 32.6 1.0
O A:HOH2011 3.4 25.4 1.0
N A:ALA74 3.5 35.4 1.0
C A:GLY73 3.6 31.9 1.0
O A:HOH2012 3.6 27.3 1.0
SG A:CYS25 3.7 26.1 1.0
CB A:CYS25 3.7 23.3 1.0
CL A:CL1374 3.9 43.9 1.0
O A:CYS25 3.9 22.4 1.0
CA A:ALA74 4.0 31.1 1.0
CA A:GLY73 4.0 30.3 1.0
SG A:CYS43 4.0 25.3 1.0
O A:HOH2037 4.0 33.8 1.0
O A:GLY73 4.1 30.7 1.0
CA A:CA1388 4.1 29.6 1.0
CB A:ALA74 4.1 31.4 1.0
O A:HOH2009 4.3 26.5 1.0
O A:PHE72 4.4 24.8 1.0
O A:HOH2010 4.6 27.0 1.0
C A:CYS25 4.6 20.1 1.0
CB A:CYS43 4.6 29.5 1.0
CA A:CYS25 4.8 21.4 1.0
O A:HOH2191 4.9 22.0 1.0
O A:HOH2021 5.0 27.2 1.0

Chlorine binding site 4 out of 10 in 4b7b

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Chlorine binding site 4 out of 10 in the EG5-3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of EG5-3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1377

b:66.3
occ:1.00
 CO A:CO1385 2.9 78.9 1.0
OE2 A:GLU145 3.5 51.2 1.0
OE1 A:GLU145 3.6 44.7 1.0
CD A:GLU145 3.9 45.3 1.0
CD A:CD1369 4.0 73.9 1.0
NZ A:LYS207 4.2 39.9 1.0
O A:HOH2190 4.4 50.1 1.0

Chlorine binding site 5 out of 10 in 4b7b

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Chlorine binding site 5 out of 10 in the EG5-3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of EG5-3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1378

b:40.9
occ:1.00
 O A:HOH2008 2.6 21.0 1.0
N1 A:ADP1364 3.4 20.6 1.0
O A:THR76 3.5 29.8 1.0
N6 A:ADP1364 4.0 16.6 1.0
C6 A:ADP1364 4.2 19.1 1.0
C2 A:ADP1364 4.3 19.9 1.0
NH2 A:ARG24 4.7 19.6 1.0
C A:THR76 4.7 25.1 1.0
O A:ALA74 4.8 32.9 1.0
CG A:PRO27 4.8 20.8 1.0
CA A:LYS77 4.9 22.1 1.0
CD A:PRO27 4.9 19.7 1.0
CE2 A:PHE113 5.0 19.0 1.0

Chlorine binding site 6 out of 10 in 4b7b

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Chlorine binding site 6 out of 10 in the EG5-3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of EG5-3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1379

b:24.4
occ:1.00
 CD A:CD1371 2.4 22.5 1.0
OE2 A:GLU313 3.2 26.1 1.0
CL A:CL1380 3.9 18.9 1.0
O A:HOH2157 4.1 34.4 1.0
CD A:GLU313 4.2 24.6 1.0
OE1 A:GLU313 4.5 26.2 1.0
NH2 A:ARG297 4.8 25.1 1.0

Chlorine binding site 7 out of 10 in 4b7b

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Chlorine binding site 7 out of 10 in the EG5-3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of EG5-3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1380

b:18.9
occ:1.00
 CD A:CD1371 2.4 22.5 1.0
NE A:ARG297 3.3 23.6 1.0
CE1 A:HIS308 3.4 20.0 1.0
OE1 A:GLU313 3.6 26.2 1.0
CB A:PRO310 3.8 20.1 1.0
NH2 A:ARG297 3.8 25.1 1.0
CL A:CL1379 3.9 24.4 1.0
CZ A:ARG297 4.0 23.6 1.0
CG A:PRO310 4.1 16.7 1.0
CD A:ARG297 4.2 21.5 1.0
OE2 A:GLU313 4.2 26.1 1.0
CD A:GLU313 4.3 24.6 1.0
ND1 A:HIS308 4.3 19.9 1.0
NE2 A:HIS308 4.3 19.1 1.0
O A:HOH2154 4.8 21.1 1.0
CD A:PRO310 4.9 17.2 1.0

Chlorine binding site 8 out of 10 in 4b7b

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Chlorine binding site 8 out of 10 in the EG5-3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of EG5-3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1381

b:36.6
occ:1.00
 CD A:CD1373 2.5 28.1 1.0
O A:HOH2187 2.9 31.8 1.0
CL A:CL1391 3.0 39.3 1.0
ND1 A:HIS205 3.5 24.0 1.0
OE2 A:GLU209 3.6 22.8 1.0
OE1 A:GLU209 3.7 21.8 1.0
CL A:CL1382 3.7 34.9 1.0
CD A:GLU209 3.8 22.0 1.0
CG A:HIS205 4.2 22.6 1.0
CB A:HIS205 4.3 21.1 1.0
O A:HOH2127 4.3 33.1 1.0
CE1 A:HIS205 4.3 24.6 1.0
O A:HOH2122 4.4 28.5 1.0
CG A:GLU209 4.8 21.1 1.0

Chlorine binding site 9 out of 10 in 4b7b

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Chlorine binding site 9 out of 10 in the EG5-3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of EG5-3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1382

b:34.9
occ:1.00
 CD A:CD1373 2.5 28.1 1.0
O A:HOH2187 2.7 31.8 1.0
O A:HOH2119 3.0 24.6 1.0
O A:THR203 3.5 21.9 1.0
OE2 A:GLU209 3.5 22.8 1.0
CL A:CL1381 3.7 36.6 1.0
CE1 A:HIS205 3.7 24.6 1.0
CG2 A:ILE202 3.8 23.5 1.0
ND1 A:HIS205 3.8 24.0 1.0
N A:THR203 4.5 22.4 1.0
C A:THR203 4.5 20.5 1.0
CD A:GLU209 4.6 22.0 1.0
CB A:THR203 4.8 21.5 1.0
OE1 A:GLU209 4.8 21.8 1.0
CL A:CL1391 4.8 39.3 1.0
CA A:THR203 4.9 21.3 1.0

Chlorine binding site 10 out of 10 in 4b7b

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Chlorine binding site 10 out of 10 in the EG5-3


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of EG5-3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1391

b:39.3
occ:1.00
 O A:HOH2127 2.1 33.1 1.0
O A:HOH2052 2.7 28.2 1.0
O A:HOH2187 2.8 31.8 1.0
CL A:CL1381 3.0 36.6 1.0
OE1 A:GLN212 4.3 35.1 1.0
OE2 A:GLU209 4.5 22.8 1.0
O A:HOH2122 4.7 28.5 1.0
CD A:CD1373 4.8 28.1 1.0
CL A:CL1382 4.8 34.9 1.0
CD A:GLU209 5.0 22.0 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: Sun Jul 21 09:46:41 2024

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