Bromine in PDB 2v2v: Ispe in Complex with Ligand
Enzymatic activity of Ispe in Complex with Ligand
All present enzymatic activity of Ispe in Complex with Ligand:
2.7.1.148;
Protein crystallography data
The structure of Ispe in Complex with Ligand, PDB code: 2v2v
was solved by
M.S.Alphey,
W.N.Hunter,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
90.00 /
2.4
|
Space group
|
P 21 3
|
Cell size a, b, c (Å), α, β, γ (°)
|
137.256,
137.256,
137.256,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
21.7 /
27.2
|
Bromine Binding Sites:
The binding sites of Bromine atom in the Ispe in Complex with Ligand
(pdb code 2v2v). This binding sites where shown within
5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the
Ispe in Complex with Ligand, PDB code: 2v2v:
Jump to Bromine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Bromine binding site 1 out
of 8 in 2v2v
Go back to
Bromine Binding Sites List in 2v2v
Bromine binding site 1 out
of 8 in the Ispe in Complex with Ligand
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 1 of Ispe in Complex with Ligand within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br1272
b:33.4
occ:0.75
|
N
|
A:GLU218
|
3.6
|
30.2
|
1.0
|
C
|
A:TYR216
|
3.7
|
30.9
|
1.0
|
CA
|
A:TYR216
|
3.7
|
31.5
|
1.0
|
N
|
A:PRO217
|
3.7
|
30.6
|
1.0
|
CD
|
A:PRO217
|
3.8
|
30.8
|
1.0
|
CB
|
A:GLU218
|
3.8
|
30.3
|
1.0
|
CG2
|
A:VAL167
|
3.8
|
40.4
|
1.0
|
CB
|
A:TYR216
|
3.9
|
31.5
|
1.0
|
CB
|
A:VAL167
|
4.3
|
39.8
|
1.0
|
O
|
A:TYR216
|
4.3
|
30.9
|
1.0
|
CA
|
A:GLU218
|
4.3
|
30.0
|
1.0
|
CG1
|
A:VAL167
|
4.5
|
39.6
|
1.0
|
CD1
|
A:TYR216
|
4.5
|
32.1
|
1.0
|
CA
|
A:PRO217
|
4.5
|
30.3
|
1.0
|
C
|
A:PRO217
|
4.6
|
30.2
|
1.0
|
OE1
|
A:GLU218
|
4.7
|
38.1
|
1.0
|
CG
|
A:TYR216
|
4.7
|
32.1
|
1.0
|
CB
|
A:PRO217
|
4.8
|
30.1
|
1.0
|
CG
|
A:PRO217
|
4.8
|
30.0
|
1.0
|
|
Bromine binding site 2 out
of 8 in 2v2v
Go back to
Bromine Binding Sites List in 2v2v
Bromine binding site 2 out
of 8 in the Ispe in Complex with Ligand
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 2 of Ispe in Complex with Ligand within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br1273
b:39.5
occ:1.00
|
O
|
A:HOH2091
|
2.8
|
25.0
|
1.0
|
O
|
A:HOH2104
|
3.3
|
23.5
|
1.0
|
N
|
A:VAL235
|
3.4
|
28.2
|
1.0
|
O
|
A:HOH2010
|
3.4
|
22.9
|
1.0
|
CA
|
A:PHE234
|
3.6
|
27.0
|
1.0
|
CB
|
A:ASN206
|
3.7
|
27.5
|
1.0
|
CB
|
A:PHE234
|
3.7
|
27.1
|
1.0
|
N
|
A:ASN206
|
3.8
|
27.1
|
1.0
|
CD1
|
A:PHE234
|
3.9
|
25.5
|
1.0
|
C
|
A:GLU205
|
3.9
|
26.5
|
1.0
|
CA
|
A:GLU205
|
4.0
|
26.3
|
1.0
|
C
|
A:PHE234
|
4.0
|
27.6
|
1.0
|
O
|
A:HOH2092
|
4.0
|
20.9
|
1.0
|
O
|
A:VAL235
|
4.0
|
29.2
|
1.0
|
CG2
|
A:ILE204
|
4.0
|
24.8
|
1.0
|
CG
|
A:PHE234
|
4.3
|
26.0
|
1.0
|
CA
|
A:ASN206
|
4.3
|
27.9
|
1.0
|
CA
|
A:VAL235
|
4.4
|
28.3
|
1.0
|
O
|
A:HOH2089
|
4.4
|
31.8
|
1.0
|
N
|
A:GLU205
|
4.4
|
26.2
|
1.0
|
O
|
A:ILE204
|
4.5
|
25.9
|
1.0
|
O
|
A:GLU205
|
4.6
|
25.9
|
1.0
|
C
|
A:ILE204
|
4.6
|
25.8
|
1.0
|
CB
|
A:VAL235
|
4.6
|
28.1
|
1.0
|
C
|
A:VAL235
|
4.7
|
28.9
|
1.0
|
O
|
A:ASN206
|
4.8
|
28.6
|
1.0
|
CG
|
A:ASN206
|
4.8
|
27.5
|
1.0
|
O
|
A:PRO233
|
4.8
|
26.4
|
1.0
|
N
|
A:PHE234
|
4.9
|
26.8
|
1.0
|
|
Bromine binding site 3 out
of 8 in 2v2v
Go back to
Bromine Binding Sites List in 2v2v
Bromine binding site 3 out
of 8 in the Ispe in Complex with Ligand
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 3 of Ispe in Complex with Ligand within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br1274
b:46.2
occ:0.75
|
NH2
|
A:ARG19
|
3.2
|
50.5
|
1.0
|
OE2
|
A:GLU180
|
3.3
|
40.6
|
0.5
|
NE
|
A:ARG19
|
3.4
|
47.2
|
1.0
|
N
|
A:GLU180
|
3.5
|
41.9
|
1.0
|
CG
|
A:GLU180
|
3.7
|
41.6
|
0.5
|
C
|
A:ARG179
|
3.7
|
42.5
|
1.0
|
CA
|
A:ARG179
|
3.7
|
43.2
|
1.0
|
CZ
|
A:ARG19
|
3.8
|
49.5
|
1.0
|
O
|
A:LEU178
|
3.8
|
44.2
|
1.0
|
CG
|
A:GLU180
|
3.8
|
41.2
|
0.5
|
CD
|
A:GLU180
|
3.9
|
41.7
|
0.5
|
CZ
|
A:PHE183
|
4.1
|
38.5
|
1.0
|
CA
|
A:GLU180
|
4.2
|
41.6
|
0.5
|
CA
|
A:GLU180
|
4.2
|
41.5
|
0.5
|
CE2
|
A:PHE183
|
4.3
|
38.0
|
1.0
|
C
|
A:LEU178
|
4.4
|
43.7
|
1.0
|
O
|
A:ARG179
|
4.4
|
42.3
|
1.0
|
CB
|
A:GLU180
|
4.5
|
41.7
|
0.5
|
N
|
A:ARG179
|
4.5
|
43.4
|
1.0
|
CD
|
A:ARG19
|
4.6
|
43.4
|
1.0
|
CB
|
A:GLU180
|
4.6
|
41.5
|
0.5
|
CB
|
A:ARG179
|
4.9
|
43.0
|
1.0
|
|
Bromine binding site 4 out
of 8 in 2v2v
Go back to
Bromine Binding Sites List in 2v2v
Bromine binding site 4 out
of 8 in the Ispe in Complex with Ligand
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 4 of Ispe in Complex with Ligand within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br1275
b:36.8
occ:0.50
|
CB
|
A:TYR41
|
3.7
|
31.4
|
1.0
|
SD
|
A:MET1
|
3.7
|
47.9
|
1.0
|
O
|
A:HOH2043
|
3.7
|
44.5
|
1.0
|
CB
|
A:PHE82
|
3.8
|
33.9
|
1.0
|
CE
|
A:MET1
|
4.3
|
44.9
|
1.0
|
CG
|
A:TYR41
|
4.3
|
29.9
|
1.0
|
CG
|
A:PHE82
|
4.4
|
33.1
|
1.0
|
NH2
|
A:ARG43
|
4.8
|
47.5
|
1.0
|
CD2
|
A:TYR41
|
4.8
|
28.7
|
1.0
|
CD2
|
A:PHE82
|
4.9
|
32.3
|
1.0
|
O
|
A:TYR41
|
5.0
|
33.9
|
1.0
|
CA
|
A:TYR41
|
5.0
|
32.5
|
1.0
|
CD1
|
A:TYR41
|
5.0
|
28.2
|
1.0
|
|
Bromine binding site 5 out
of 8 in 2v2v
Go back to
Bromine Binding Sites List in 2v2v
Bromine binding site 5 out
of 8 in the Ispe in Complex with Ligand
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 5 of Ispe in Complex with Ligand within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Br1276
b:53.5
occ:0.50
|
ND2
|
A:ASN220
|
3.6
|
30.3
|
1.0
|
NE
|
A:ARG224
|
3.9
|
32.6
|
1.0
|
NH2
|
A:ARG224
|
4.1
|
33.5
|
1.0
|
CZ
|
A:ARG224
|
4.5
|
32.8
|
1.0
|
CG
|
A:ASN220
|
4.7
|
29.6
|
1.0
|
CG
|
A:ARG224
|
4.8
|
28.5
|
1.0
|
OD1
|
A:ASN220
|
4.9
|
28.7
|
1.0
|
CD
|
A:ARG224
|
4.9
|
30.6
|
1.0
|
|
Bromine binding site 6 out
of 8 in 2v2v
Go back to
Bromine Binding Sites List in 2v2v
Bromine binding site 6 out
of 8 in the Ispe in Complex with Ligand
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 6 of Ispe in Complex with Ligand within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Br1274
b:44.6
occ:0.75
|
N
|
B:GLU218
|
3.5
|
41.3
|
1.0
|
CD
|
B:PRO217
|
3.5
|
42.9
|
1.0
|
N
|
B:PRO217
|
3.6
|
42.7
|
1.0
|
CB
|
B:GLU218
|
3.7
|
41.1
|
1.0
|
C
|
B:TYR216
|
3.8
|
43.1
|
1.0
|
CA
|
B:TYR216
|
3.8
|
43.1
|
1.0
|
CB
|
B:TYR216
|
3.8
|
43.4
|
1.0
|
CG2
|
B:VAL167
|
3.9
|
42.8
|
1.0
|
CB
|
B:VAL167
|
4.1
|
43.0
|
1.0
|
CA
|
B:GLU218
|
4.2
|
41.1
|
1.0
|
CG1
|
B:VAL167
|
4.3
|
43.2
|
1.0
|
CA
|
B:PRO217
|
4.4
|
42.4
|
1.0
|
C
|
B:PRO217
|
4.4
|
41.9
|
1.0
|
O
|
B:TYR216
|
4.5
|
43.2
|
1.0
|
CB
|
B:PRO217
|
4.5
|
42.7
|
1.0
|
CG
|
B:PRO217
|
4.5
|
42.6
|
1.0
|
OE1
|
B:GLU218
|
4.5
|
43.9
|
1.0
|
CD1
|
B:TYR216
|
4.6
|
43.8
|
1.0
|
CG
|
B:TYR216
|
4.7
|
43.9
|
1.0
|
|
Bromine binding site 7 out
of 8 in 2v2v
Go back to
Bromine Binding Sites List in 2v2v
Bromine binding site 7 out
of 8 in the Ispe in Complex with Ligand
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 7 of Ispe in Complex with Ligand within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Br1275
b:33.8
occ:1.00
|
O
|
B:HOH2103
|
3.0
|
28.9
|
1.0
|
O
|
B:HOH2116
|
3.3
|
33.5
|
1.0
|
N
|
B:VAL235
|
3.4
|
28.7
|
1.0
|
CA
|
B:PHE234
|
3.6
|
28.9
|
1.0
|
N
|
B:ASN206
|
3.7
|
25.7
|
1.0
|
CB
|
B:ASN206
|
3.7
|
26.1
|
1.0
|
CA
|
B:GLU205
|
3.8
|
25.6
|
1.0
|
CB
|
B:PHE234
|
3.8
|
28.2
|
1.0
|
O
|
B:HOH2117
|
3.8
|
24.0
|
1.0
|
C
|
B:GLU205
|
3.8
|
25.4
|
1.0
|
CD1
|
B:PHE234
|
4.0
|
26.6
|
1.0
|
C
|
B:PHE234
|
4.0
|
29.0
|
1.0
|
CG2
|
B:ILE204
|
4.1
|
24.7
|
1.0
|
O
|
B:VAL235
|
4.2
|
28.1
|
1.0
|
O
|
B:HOH2102
|
4.2
|
31.4
|
1.0
|
O
|
B:HOH2101
|
4.2
|
37.0
|
1.0
|
CA
|
B:ASN206
|
4.3
|
26.4
|
1.0
|
N
|
B:GLU205
|
4.3
|
25.4
|
1.0
|
CA
|
B:VAL235
|
4.4
|
28.2
|
1.0
|
CG
|
B:PHE234
|
4.4
|
27.5
|
1.0
|
O
|
B:ILE204
|
4.4
|
25.2
|
1.0
|
O
|
B:GLU205
|
4.5
|
24.9
|
1.0
|
C
|
B:ILE204
|
4.5
|
25.6
|
1.0
|
CB
|
B:VAL235
|
4.6
|
27.9
|
1.0
|
O
|
B:ASN206
|
4.7
|
27.4
|
1.0
|
C
|
B:VAL235
|
4.8
|
28.4
|
1.0
|
O
|
B:HOH2104
|
4.8
|
29.2
|
1.0
|
CG2
|
B:VAL235
|
4.8
|
28.0
|
1.0
|
O
|
B:PRO233
|
4.9
|
31.0
|
1.0
|
N
|
B:PHE234
|
4.9
|
30.0
|
1.0
|
CG
|
B:ASN206
|
5.0
|
26.3
|
1.0
|
|
Bromine binding site 8 out
of 8 in 2v2v
Go back to
Bromine Binding Sites List in 2v2v
Bromine binding site 8 out
of 8 in the Ispe in Complex with Ligand
Mono view
Stereo pair view
|
A full contact list of Bromine with other atoms in the Br binding
site number 8 of Ispe in Complex with Ligand within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Br1276
b:39.9
occ:0.50
|
NH2
|
B:ARG43
|
3.2
|
51.1
|
1.0
|
NE
|
B:ARG43
|
3.6
|
51.6
|
1.0
|
CG
|
B:MET1
|
3.9
|
57.8
|
1.0
|
CZ
|
B:ARG43
|
3.9
|
52.0
|
1.0
|
CB
|
B:MET1
|
3.9
|
58.1
|
1.0
|
CE
|
B:MET1
|
4.2
|
56.8
|
1.0
|
CD
|
B:ARG43
|
4.8
|
50.7
|
1.0
|
SD
|
B:MET1
|
4.9
|
58.0
|
1.0
|
|
Reference:
C.M.Crane,
A.K.Hirsch,
M.S.Alphey,
T.Sgraja,
S.Lauw,
V.Illarionova,
F.Rohdich,
W.Eisenreich,
W.N.Hunter,
A.Bacher,
F.Diederich.
Synthesis and Characterization of Cytidine Derivatives That Inhibit the Kinase Ispe of the Non-Mevalonate Pathway For Isoprenoid Biosynthesis. Chemmedchem V. 3 91 2008.
ISSN: ISSN 1860-7179
PubMed: 18033714
DOI: 10.1002/CMDC.200700208
Page generated: Wed Jul 10 18:34:37 2024
|