Fluorine in PDB 6vpl: TPX2 Residues 7-20 Fused to Aurora A Residues 116-389 with C290 Disulfide Bonded to Compound 7-80, and in Complex with Amp-Pnp
Enzymatic activity of TPX2 Residues 7-20 Fused to Aurora A Residues 116-389 with C290 Disulfide Bonded to Compound 7-80, and in Complex with Amp-Pnp
All present enzymatic activity of TPX2 Residues 7-20 Fused to Aurora A Residues 116-389 with C290 Disulfide Bonded to Compound 7-80, and in Complex with Amp-Pnp:
2.7.11.1;
Protein crystallography data
The structure of TPX2 Residues 7-20 Fused to Aurora A Residues 116-389 with C290 Disulfide Bonded to Compound 7-80, and in Complex with Amp-Pnp, PDB code: 6vpl
was solved by
D.C.Lim,
M.B.Yaffe,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
48.07 /
1.86
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
50.637,
85.562,
152.934,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
16.7 /
20.1
|
Other elements in 6vpl:
The structure of TPX2 Residues 7-20 Fused to Aurora A Residues 116-389 with C290 Disulfide Bonded to Compound 7-80, and in Complex with Amp-Pnp also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the TPX2 Residues 7-20 Fused to Aurora A Residues 116-389 with C290 Disulfide Bonded to Compound 7-80, and in Complex with Amp-Pnp
(pdb code 6vpl). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
TPX2 Residues 7-20 Fused to Aurora A Residues 116-389 with C290 Disulfide Bonded to Compound 7-80, and in Complex with Amp-Pnp, PDB code: 6vpl:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 6vpl
Go back to
Fluorine Binding Sites List in 6vpl
Fluorine binding site 1 out
of 6 in the TPX2 Residues 7-20 Fused to Aurora A Residues 116-389 with C290 Disulfide Bonded to Compound 7-80, and in Complex with Amp-Pnp
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of TPX2 Residues 7-20 Fused to Aurora A Residues 116-389 with C290 Disulfide Bonded to Compound 7-80, and in Complex with Amp-Pnp within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F606
b:51.2
occ:1.00
|
FBG
|
A:R7D606
|
0.0
|
51.2
|
1.0
|
CBF
|
A:R7D606
|
1.3
|
50.3
|
1.0
|
FBI
|
A:R7D606
|
2.2
|
51.0
|
1.0
|
FBH
|
A:R7D606
|
2.2
|
52.5
|
1.0
|
CBC
|
A:R7D606
|
2.3
|
41.8
|
1.0
|
CBB
|
A:R7D606
|
3.0
|
41.4
|
1.0
|
CBD
|
A:R7D606
|
3.3
|
37.5
|
1.0
|
CE3
|
B:TRP277
|
3.4
|
26.0
|
1.0
|
O
|
B:HOH940
|
3.4
|
48.2
|
1.0
|
CZ3
|
B:TRP277
|
3.5
|
29.9
|
1.0
|
CD2
|
A:LEU289
|
4.0
|
25.7
|
1.0
|
CBA
|
A:R7D606
|
4.3
|
40.6
|
1.0
|
CBE
|
A:R7D606
|
4.4
|
37.8
|
1.0
|
NH2
|
B:ARG255
|
4.6
|
24.2
|
1.0
|
CD2
|
B:TRP277
|
4.7
|
24.4
|
1.0
|
CH2
|
B:TRP277
|
4.9
|
25.3
|
1.0
|
CAY
|
A:R7D606
|
4.9
|
40.9
|
1.0
|
O
|
B:HOH735
|
5.0
|
38.6
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 6vpl
Go back to
Fluorine Binding Sites List in 6vpl
Fluorine binding site 2 out
of 6 in the TPX2 Residues 7-20 Fused to Aurora A Residues 116-389 with C290 Disulfide Bonded to Compound 7-80, and in Complex with Amp-Pnp
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of TPX2 Residues 7-20 Fused to Aurora A Residues 116-389 with C290 Disulfide Bonded to Compound 7-80, and in Complex with Amp-Pnp within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F606
b:52.5
occ:1.00
|
FBH
|
A:R7D606
|
0.0
|
52.5
|
1.0
|
CBF
|
A:R7D606
|
1.3
|
50.3
|
1.0
|
FBI
|
A:R7D606
|
2.2
|
51.0
|
1.0
|
FBG
|
A:R7D606
|
2.2
|
51.2
|
1.0
|
CBC
|
A:R7D606
|
2.3
|
41.8
|
1.0
|
CBD
|
A:R7D606
|
2.6
|
37.5
|
1.0
|
CE
|
A:MET300
|
3.4
|
20.0
|
1.0
|
NH2
|
B:ARG255
|
3.5
|
24.2
|
1.0
|
CBB
|
A:R7D606
|
3.6
|
41.4
|
1.0
|
CD2
|
A:LEU289
|
3.7
|
25.7
|
1.0
|
CZ
|
B:ARG255
|
3.9
|
24.7
|
1.0
|
CBE
|
A:R7D606
|
4.0
|
37.8
|
1.0
|
CE
|
B:MET305
|
4.0
|
23.7
|
1.0
|
CE3
|
B:TRP277
|
4.3
|
26.0
|
1.0
|
NH1
|
B:ARG255
|
4.4
|
23.3
|
1.0
|
NE
|
B:ARG255
|
4.4
|
15.8
|
1.0
|
SD
|
A:MET300
|
4.6
|
19.8
|
1.0
|
CBA
|
A:R7D606
|
4.7
|
40.6
|
1.0
|
O
|
B:TRP277
|
4.7
|
16.5
|
1.0
|
CAY
|
A:R7D606
|
4.8
|
40.9
|
1.0
|
CB
|
B:TRP277
|
4.9
|
17.6
|
1.0
|
CZ3
|
B:TRP277
|
5.0
|
29.9
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 6vpl
Go back to
Fluorine Binding Sites List in 6vpl
Fluorine binding site 3 out
of 6 in the TPX2 Residues 7-20 Fused to Aurora A Residues 116-389 with C290 Disulfide Bonded to Compound 7-80, and in Complex with Amp-Pnp
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of TPX2 Residues 7-20 Fused to Aurora A Residues 116-389 with C290 Disulfide Bonded to Compound 7-80, and in Complex with Amp-Pnp within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F606
b:51.0
occ:1.00
|
FBI
|
A:R7D606
|
0.0
|
51.0
|
1.0
|
CBF
|
A:R7D606
|
1.3
|
50.3
|
1.0
|
FBG
|
A:R7D606
|
2.2
|
51.2
|
1.0
|
FBH
|
A:R7D606
|
2.2
|
52.5
|
1.0
|
CBC
|
A:R7D606
|
2.2
|
41.8
|
1.0
|
CBB
|
A:R7D606
|
2.8
|
41.4
|
1.0
|
CBD
|
A:R7D606
|
3.4
|
37.5
|
1.0
|
NH2
|
B:ARG255
|
3.6
|
24.2
|
1.0
|
CE1
|
A:HIS306
|
3.6
|
49.7
|
1.0
|
CE
|
B:MET305
|
3.6
|
23.7
|
1.0
|
NE2
|
A:HIS306
|
3.7
|
50.9
|
1.0
|
ND1
|
A:HIS306
|
3.9
|
47.7
|
1.0
|
O
|
A:HOH836
|
4.0
|
41.2
|
1.0
|
CBA
|
A:R7D606
|
4.1
|
40.6
|
1.0
|
CD2
|
A:HIS306
|
4.1
|
49.4
|
1.0
|
O
|
B:HOH940
|
4.1
|
48.2
|
1.0
|
CG
|
A:HIS306
|
4.3
|
40.8
|
1.0
|
CZ
|
B:ARG255
|
4.3
|
24.7
|
1.0
|
NH1
|
B:ARG255
|
4.5
|
23.3
|
1.0
|
CBE
|
A:R7D606
|
4.5
|
37.8
|
1.0
|
CAY
|
A:R7D606
|
4.8
|
40.9
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 6vpl
Go back to
Fluorine Binding Sites List in 6vpl
Fluorine binding site 4 out
of 6 in the TPX2 Residues 7-20 Fused to Aurora A Residues 116-389 with C290 Disulfide Bonded to Compound 7-80, and in Complex with Amp-Pnp
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of TPX2 Residues 7-20 Fused to Aurora A Residues 116-389 with C290 Disulfide Bonded to Compound 7-80, and in Complex with Amp-Pnp within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F605
b:40.4
occ:1.00
|
FBG
|
B:R7D605
|
0.0
|
40.4
|
1.0
|
CBF
|
B:R7D605
|
1.3
|
38.7
|
1.0
|
FBI
|
B:R7D605
|
2.2
|
40.3
|
1.0
|
FBH
|
B:R7D605
|
2.2
|
39.8
|
1.0
|
CBC
|
B:R7D605
|
2.3
|
33.8
|
1.0
|
CBB
|
B:R7D605
|
3.1
|
36.9
|
1.0
|
CBD
|
B:R7D605
|
3.2
|
29.4
|
1.0
|
CE3
|
A:TRP277
|
3.5
|
24.9
|
1.0
|
CZ3
|
A:TRP277
|
3.6
|
31.4
|
1.0
|
CD2
|
B:LEU289
|
3.6
|
27.9
|
1.0
|
CBA
|
B:R7D605
|
4.3
|
34.5
|
1.0
|
CBE
|
B:R7D605
|
4.4
|
26.3
|
1.0
|
CD2
|
A:TRP277
|
4.7
|
20.6
|
1.0
|
CH2
|
A:TRP277
|
4.8
|
30.3
|
1.0
|
CAY
|
B:R7D605
|
4.9
|
30.8
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 6vpl
Go back to
Fluorine Binding Sites List in 6vpl
Fluorine binding site 5 out
of 6 in the TPX2 Residues 7-20 Fused to Aurora A Residues 116-389 with C290 Disulfide Bonded to Compound 7-80, and in Complex with Amp-Pnp
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of TPX2 Residues 7-20 Fused to Aurora A Residues 116-389 with C290 Disulfide Bonded to Compound 7-80, and in Complex with Amp-Pnp within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F605
b:39.8
occ:1.00
|
FBH
|
B:R7D605
|
0.0
|
39.8
|
1.0
|
CBF
|
B:R7D605
|
1.4
|
38.7
|
1.0
|
FBI
|
B:R7D605
|
2.2
|
40.3
|
1.0
|
FBG
|
B:R7D605
|
2.2
|
40.4
|
1.0
|
CBC
|
B:R7D605
|
2.3
|
33.8
|
1.0
|
CBD
|
B:R7D605
|
2.6
|
29.4
|
1.0
|
CE
|
B:MET300
|
3.3
|
23.8
|
1.0
|
CE
|
A:MET305
|
3.3
|
26.8
|
0.6
|
CBB
|
B:R7D605
|
3.6
|
36.9
|
1.0
|
CE
|
A:MET305
|
3.6
|
27.2
|
0.4
|
CD2
|
B:LEU289
|
3.8
|
27.9
|
1.0
|
CBE
|
B:R7D605
|
4.0
|
26.3
|
1.0
|
NH2
|
A:ARG255
|
4.0
|
23.5
|
1.0
|
CZ
|
A:ARG255
|
4.3
|
27.2
|
1.0
|
SD
|
B:MET300
|
4.4
|
23.3
|
1.0
|
NH1
|
A:ARG255
|
4.5
|
23.8
|
1.0
|
CBA
|
B:R7D605
|
4.7
|
34.5
|
1.0
|
CE3
|
A:TRP277
|
4.8
|
24.9
|
1.0
|
NE
|
A:ARG255
|
4.8
|
18.2
|
1.0
|
CAY
|
B:R7D605
|
4.9
|
30.8
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 6vpl
Go back to
Fluorine Binding Sites List in 6vpl
Fluorine binding site 6 out
of 6 in the TPX2 Residues 7-20 Fused to Aurora A Residues 116-389 with C290 Disulfide Bonded to Compound 7-80, and in Complex with Amp-Pnp
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of TPX2 Residues 7-20 Fused to Aurora A Residues 116-389 with C290 Disulfide Bonded to Compound 7-80, and in Complex with Amp-Pnp within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F605
b:40.3
occ:1.00
|
FBI
|
B:R7D605
|
0.0
|
40.3
|
1.0
|
CBF
|
B:R7D605
|
1.3
|
38.7
|
1.0
|
FBG
|
B:R7D605
|
2.2
|
40.4
|
1.0
|
FBH
|
B:R7D605
|
2.2
|
39.8
|
1.0
|
CBC
|
B:R7D605
|
2.3
|
33.8
|
1.0
|
CBB
|
B:R7D605
|
2.8
|
36.9
|
1.0
|
CE
|
A:MET305
|
3.4
|
26.8
|
0.6
|
CBD
|
B:R7D605
|
3.4
|
29.4
|
1.0
|
CE1
|
B:HIS306
|
3.5
|
50.2
|
1.0
|
ND1
|
B:HIS306
|
3.5
|
47.8
|
1.0
|
CE
|
A:MET305
|
3.8
|
27.2
|
0.4
|
NE2
|
B:HIS306
|
3.9
|
48.5
|
1.0
|
CG
|
B:HIS306
|
3.9
|
42.8
|
1.0
|
CBA
|
B:R7D605
|
4.1
|
34.5
|
1.0
|
CD2
|
B:HIS306
|
4.1
|
48.5
|
1.0
|
NH2
|
A:ARG255
|
4.3
|
23.5
|
1.0
|
O
|
B:HOH777
|
4.4
|
38.9
|
1.0
|
CBE
|
B:R7D605
|
4.6
|
26.3
|
1.0
|
CB
|
B:HIS306
|
4.7
|
29.3
|
1.0
|
CAY
|
B:R7D605
|
4.9
|
30.8
|
1.0
|
CZ
|
A:ARG255
|
4.9
|
27.2
|
1.0
|
SD
|
A:MET305
|
4.9
|
23.3
|
0.6
|
|
Reference:
D.C.Lim,
V.Joukov,
T.J.Rettenmaier,
A.Kumagai,
W.G.Dunphy,
J.A.Wells,
M.B.Yaffe.
Redox Priming Promotes Aurora A Activation During Mitosis. Sci.Signal. V. 13 2020.
ISSN: ESSN 1937-9145
PubMed: 32694171
DOI: 10.1126/SCISIGNAL.ABB6707
Page generated: Fri Aug 2 03:12:19 2024
|