Fluorine in PDB 6hkx: EG5-Inhibitor Complex
Protein crystallography data
The structure of EG5-Inhibitor Complex, PDB code: 6hkx
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)
|
39.42 /
2.80
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
68.910,
80.130,
135.810,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
17.9 /
27.1
|
Other elements in 6hkx:
The structure of EG5-Inhibitor Complex also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the EG5-Inhibitor Complex
(pdb code 6hkx). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the
EG5-Inhibitor Complex, PDB code: 6hkx:
Jump to Fluorine binding site number:
1;
2;
3;
4;
Fluorine binding site 1 out
of 4 in 6hkx
Go back to
Fluorine Binding Sites List in 6hkx
Fluorine binding site 1 out
of 4 in the EG5-Inhibitor Complex
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of EG5-Inhibitor Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F602
b:25.8
occ:1.00
|
F16
|
A:GCE602
|
0.0
|
25.8
|
1.0
|
C14
|
A:GCE602
|
1.4
|
14.9
|
1.0
|
C15
|
A:GCE602
|
2.4
|
10.4
|
1.0
|
C13
|
A:GCE602
|
2.4
|
12.4
|
1.0
|
N
|
A:ALA218
|
3.0
|
10.3
|
1.0
|
C
|
A:GLY217
|
3.0
|
14.6
|
1.0
|
O
|
A:GLY217
|
3.4
|
14.8
|
1.0
|
CA
|
A:ALA218
|
3.4
|
9.2
|
1.0
|
CA
|
A:GLY217
|
3.6
|
13.1
|
1.0
|
C10
|
A:GCE602
|
3.6
|
9.2
|
1.0
|
C12
|
A:GCE602
|
3.6
|
12.7
|
1.0
|
NH1
|
A:ARG221
|
3.7
|
15.2
|
1.0
|
CG
|
A:ARG221
|
3.7
|
21.4
|
1.0
|
O
|
A:LEU214
|
3.9
|
11.6
|
1.0
|
CZ
|
A:ARG221
|
4.1
|
18.3
|
1.0
|
C11
|
A:GCE602
|
4.1
|
11.3
|
1.0
|
CD2
|
A:LEU160
|
4.2
|
9.9
|
1.0
|
CB
|
A:ALA218
|
4.2
|
9.2
|
1.0
|
NE
|
A:ARG221
|
4.3
|
12.5
|
1.0
|
CD
|
A:ARG221
|
4.4
|
15.9
|
1.0
|
N
|
A:GLY217
|
4.6
|
18.0
|
1.0
|
C
|
A:ALA218
|
4.6
|
10.8
|
1.0
|
NH2
|
A:ARG221
|
4.7
|
15.7
|
1.0
|
CB
|
A:ARG221
|
4.8
|
12.9
|
1.0
|
C08
|
A:GCE602
|
4.9
|
13.9
|
1.0
|
|
Fluorine binding site 2 out
of 4 in 6hkx
Go back to
Fluorine Binding Sites List in 6hkx
Fluorine binding site 2 out
of 4 in the EG5-Inhibitor Complex
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of EG5-Inhibitor Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F602
b:13.4
occ:1.00
|
F17
|
A:GCE602
|
0.0
|
13.4
|
1.0
|
C11
|
A:GCE602
|
1.4
|
11.3
|
1.0
|
C10
|
A:GCE602
|
2.3
|
9.2
|
1.0
|
C12
|
A:GCE602
|
2.4
|
12.7
|
1.0
|
C08
|
A:GCE602
|
2.7
|
13.9
|
1.0
|
S07
|
A:GCE602
|
2.9
|
24.6
|
1.0
|
CG2
|
A:ILE136
|
3.4
|
7.7
|
1.0
|
CG
|
A:GLU116
|
3.6
|
8.0
|
1.0
|
C15
|
A:GCE602
|
3.6
|
10.4
|
1.0
|
CB
|
A:ILE136
|
3.6
|
7.3
|
1.0
|
C13
|
A:GCE602
|
3.6
|
12.4
|
1.0
|
CB
|
A:GLU116
|
3.8
|
10.1
|
1.0
|
CD1
|
A:ILE136
|
3.9
|
6.0
|
1.0
|
CD
|
A:PRO137
|
3.9
|
10.7
|
1.0
|
CD
|
A:GLU116
|
4.0
|
15.6
|
1.0
|
C14
|
A:GCE602
|
4.1
|
14.9
|
1.0
|
N09
|
A:GCE602
|
4.1
|
24.5
|
1.0
|
CA
|
A:GLU116
|
4.2
|
7.6
|
1.0
|
OE1
|
A:GLU116
|
4.3
|
18.1
|
1.0
|
CG1
|
A:ILE136
|
4.3
|
7.9
|
1.0
|
CD1
|
A:LEU214
|
4.4
|
12.3
|
1.0
|
C06
|
A:GCE602
|
4.5
|
21.9
|
1.0
|
OE2
|
A:GLU116
|
4.6
|
14.6
|
1.0
|
N
|
A:PRO137
|
4.6
|
10.6
|
1.0
|
CD2
|
A:LEU214
|
4.6
|
7.5
|
1.0
|
CG
|
A:PRO137
|
4.7
|
12.0
|
1.0
|
O
|
A:MET115
|
4.8
|
10.6
|
1.0
|
CA
|
A:ILE136
|
4.8
|
8.0
|
1.0
|
O
|
A:GLU116
|
5.0
|
10.9
|
1.0
|
CG
|
A:LEU214
|
5.0
|
13.7
|
1.0
|
|
Fluorine binding site 3 out
of 4 in 6hkx
Go back to
Fluorine Binding Sites List in 6hkx
Fluorine binding site 3 out
of 4 in the EG5-Inhibitor Complex
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of EG5-Inhibitor Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F602
b:23.1
occ:1.00
|
F16
|
B:GCE602
|
0.0
|
23.1
|
1.0
|
C14
|
B:GCE602
|
1.4
|
12.7
|
1.0
|
C13
|
B:GCE602
|
2.3
|
15.9
|
1.0
|
C15
|
B:GCE602
|
2.4
|
9.7
|
1.0
|
C
|
B:GLY217
|
3.1
|
13.4
|
1.0
|
N
|
B:ALA218
|
3.2
|
14.4
|
1.0
|
CA
|
B:GLY217
|
3.5
|
11.3
|
1.0
|
NH1
|
B:ARG221
|
3.5
|
8.0
|
1.0
|
C10
|
B:GCE602
|
3.6
|
21.4
|
1.0
|
C12
|
B:GCE602
|
3.6
|
13.4
|
1.0
|
O
|
B:GLY217
|
3.6
|
16.5
|
1.0
|
CD2
|
B:LEU160
|
3.7
|
18.0
|
1.0
|
CA
|
B:ALA218
|
3.8
|
9.7
|
1.0
|
CZ
|
B:ARG221
|
3.8
|
8.7
|
1.0
|
CG
|
B:ARG221
|
3.9
|
11.0
|
1.0
|
O
|
B:LEU214
|
4.0
|
11.4
|
1.0
|
C11
|
B:GCE602
|
4.1
|
18.7
|
1.0
|
NE
|
B:ARG221
|
4.2
|
9.9
|
1.0
|
NH2
|
B:ARG221
|
4.4
|
5.1
|
1.0
|
CD
|
B:ARG221
|
4.4
|
14.8
|
1.0
|
N
|
B:GLY217
|
4.6
|
14.5
|
1.0
|
CB
|
B:ALA218
|
4.7
|
8.9
|
1.0
|
OE1
|
B:GLU116
|
4.8
|
18.4
|
1.0
|
C08
|
B:GCE602
|
4.9
|
21.1
|
1.0
|
|
Fluorine binding site 4 out
of 4 in 6hkx
Go back to
Fluorine Binding Sites List in 6hkx
Fluorine binding site 4 out
of 4 in the EG5-Inhibitor Complex
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of EG5-Inhibitor Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F602
b:15.1
occ:1.00
|
F17
|
B:GCE602
|
0.0
|
15.1
|
1.0
|
C11
|
B:GCE602
|
1.4
|
18.7
|
1.0
|
C10
|
B:GCE602
|
2.4
|
21.4
|
1.0
|
C12
|
B:GCE602
|
2.4
|
13.4
|
1.0
|
S07
|
B:GCE602
|
2.7
|
22.3
|
1.0
|
C08
|
B:GCE602
|
2.7
|
21.1
|
1.0
|
CB
|
B:GLU116
|
3.5
|
17.4
|
1.0
|
C15
|
B:GCE602
|
3.6
|
9.7
|
1.0
|
C13
|
B:GCE602
|
3.7
|
15.9
|
1.0
|
CG
|
B:GLU116
|
3.8
|
15.6
|
1.0
|
OE1
|
B:GLU116
|
3.9
|
18.4
|
1.0
|
CB
|
B:ILE136
|
3.9
|
10.7
|
1.0
|
N09
|
B:GCE602
|
3.9
|
25.4
|
1.0
|
CD
|
B:PRO137
|
3.9
|
11.3
|
1.0
|
CA
|
B:GLU116
|
3.9
|
15.5
|
1.0
|
CG2
|
B:ILE136
|
3.9
|
12.2
|
1.0
|
CD1
|
B:LEU214
|
4.0
|
11.4
|
1.0
|
C14
|
B:GCE602
|
4.1
|
12.7
|
1.0
|
CD
|
B:GLU116
|
4.1
|
16.2
|
1.0
|
CD1
|
B:ILE136
|
4.2
|
7.1
|
1.0
|
C06
|
B:GCE602
|
4.3
|
22.8
|
1.0
|
CD2
|
B:LEU214
|
4.4
|
6.8
|
1.0
|
O
|
B:GLU116
|
4.5
|
15.1
|
1.0
|
CG
|
B:PRO137
|
4.6
|
9.8
|
1.0
|
N
|
B:PRO137
|
4.6
|
10.5
|
1.0
|
C
|
B:GLU116
|
4.6
|
16.6
|
1.0
|
CG1
|
B:ILE136
|
4.6
|
10.1
|
1.0
|
C19
|
B:GCE602
|
4.7
|
21.6
|
1.0
|
O
|
B:MET115
|
4.7
|
18.9
|
1.0
|
CG
|
B:LEU214
|
4.7
|
10.0
|
1.0
|
N05
|
B:GCE602
|
4.8
|
16.8
|
1.0
|
|
Reference:
R.L.Indorato,
S.K.Talapatra,
F.Lin,
S.Haider,
S.P.Mackay,
F.Kozielski,
D.A.Skoufias.
Is the Fate of Clinical Candidate Arry-520 Already Sealed? Predicting Resistance in EG5-Inhibitor Complexes. Mol.Cancer Ther. 2019.
ISSN: ESSN 1538-8514
PubMed: 31488701
DOI: 10.1158/1535-7163.MCT-19-0154
Page generated: Thu Aug 1 21:11:38 2024
|