Chlorine in PDB 7e36: Oxidation, Cope Rearrangement, Tautomerization and Reduction Cascades Install 10/6/6-Tricyclic Core in Streptoseomycin
Protein crystallography data
The structure of Oxidation, Cope Rearrangement, Tautomerization and Reduction Cascades Install 10/6/6-Tricyclic Core in Streptoseomycin, PDB code: 7e36
was solved by
B.Zhang,
H.M.Ge,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
51.00 /
2.00
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
51.28,
104.99,
75.95,
90,
95.95,
90
|
R / Rfree (%)
|
16.5 /
20.5
|
Other elements in 7e36:
The structure of Oxidation, Cope Rearrangement, Tautomerization and Reduction Cascades Install 10/6/6-Tricyclic Core in Streptoseomycin also contains other interesting chemical elements:
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Oxidation, Cope Rearrangement, Tautomerization and Reduction Cascades Install 10/6/6-Tricyclic Core in Streptoseomycin
(pdb code 7e36). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the
Oxidation, Cope Rearrangement, Tautomerization and Reduction Cascades Install 10/6/6-Tricyclic Core in Streptoseomycin, PDB code: 7e36:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
Chlorine binding site 1 out
of 8 in 7e36
Go back to
Chlorine Binding Sites List in 7e36
Chlorine binding site 1 out
of 8 in the Oxidation, Cope Rearrangement, Tautomerization and Reduction Cascades Install 10/6/6-Tricyclic Core in Streptoseomycin
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Oxidation, Cope Rearrangement, Tautomerization and Reduction Cascades Install 10/6/6-Tricyclic Core in Streptoseomycin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl402
b:42.1
occ:1.00
|
OG
|
A:SER307
|
3.2
|
35.8
|
1.0
|
O
|
A:HOH595
|
3.4
|
41.8
|
1.0
|
CB
|
A:ARG309
|
3.5
|
23.4
|
1.0
|
N
|
A:ALA310
|
4.0
|
23.1
|
1.0
|
CB
|
A:SER307
|
4.1
|
28.8
|
1.0
|
CG
|
A:GLN192
|
4.1
|
21.1
|
1.0
|
CA
|
A:GLN192
|
4.2
|
18.3
|
1.0
|
CD
|
A:ARG316
|
4.3
|
27.4
|
1.0
|
CB
|
A:ARG316
|
4.4
|
25.1
|
1.0
|
CA
|
A:ARG309
|
4.5
|
23.2
|
1.0
|
CB
|
A:GLN192
|
4.5
|
21.7
|
1.0
|
CG
|
A:ARG309
|
4.5
|
21.4
|
1.0
|
CD
|
A:ARG309
|
4.5
|
20.7
|
1.0
|
CG
|
A:ARG316
|
4.5
|
20.4
|
1.0
|
CB
|
A:ALA310
|
4.6
|
26.0
|
1.0
|
O
|
A:PRO191
|
4.6
|
20.5
|
1.0
|
C
|
A:ARG309
|
4.6
|
24.2
|
1.0
|
N
|
A:ARG309
|
4.7
|
24.3
|
1.0
|
CA
|
A:ALA310
|
4.8
|
28.1
|
1.0
|
OE1
|
A:GLN192
|
4.9
|
23.7
|
1.0
|
NE
|
A:ARG316
|
5.0
|
27.8
|
1.0
|
|
Chlorine binding site 2 out
of 8 in 7e36
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Chlorine Binding Sites List in 7e36
Chlorine binding site 2 out
of 8 in the Oxidation, Cope Rearrangement, Tautomerization and Reduction Cascades Install 10/6/6-Tricyclic Core in Streptoseomycin
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Oxidation, Cope Rearrangement, Tautomerization and Reduction Cascades Install 10/6/6-Tricyclic Core in Streptoseomycin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl403
b:56.5
occ:1.00
|
O
|
A:HOH710
|
2.5
|
27.5
|
1.0
|
O
|
A:HOH731
|
2.9
|
32.5
|
1.0
|
O
|
A:HOH706
|
3.0
|
28.4
|
1.0
|
CB
|
A:ALA204
|
3.6
|
23.1
|
1.0
|
CA
|
A:ALA204
|
4.4
|
20.1
|
1.0
|
O
|
A:HOH639
|
4.4
|
26.5
|
1.0
|
O
|
A:HOH553
|
4.5
|
23.0
|
1.0
|
|
Chlorine binding site 3 out
of 8 in 7e36
Go back to
Chlorine Binding Sites List in 7e36
Chlorine binding site 3 out
of 8 in the Oxidation, Cope Rearrangement, Tautomerization and Reduction Cascades Install 10/6/6-Tricyclic Core in Streptoseomycin
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Oxidation, Cope Rearrangement, Tautomerization and Reduction Cascades Install 10/6/6-Tricyclic Core in Streptoseomycin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl404
b:58.6
occ:1.00
|
NE
|
A:ARG158
|
3.4
|
33.4
|
1.0
|
NH2
|
A:ARG158
|
3.7
|
43.2
|
1.0
|
O
|
B:HOH697
|
3.8
|
35.6
|
1.0
|
O
|
B:HOH788
|
3.9
|
48.7
|
1.0
|
O
|
A:ARG156
|
3.9
|
26.8
|
1.0
|
CZ
|
A:ARG158
|
4.0
|
41.6
|
1.0
|
CG
|
A:ARG158
|
4.2
|
29.2
|
1.0
|
N
|
A:ARG158
|
4.2
|
24.6
|
1.0
|
CB
|
B:PRO31
|
4.4
|
34.0
|
1.0
|
CD
|
A:ARG158
|
4.4
|
34.9
|
1.0
|
CB
|
A:ARG158
|
4.5
|
24.2
|
1.0
|
CA
|
A:ASP157
|
4.9
|
25.3
|
1.0
|
CA
|
B:PRO31
|
5.0
|
23.7
|
1.0
|
|
Chlorine binding site 4 out
of 8 in 7e36
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Chlorine Binding Sites List in 7e36
Chlorine binding site 4 out
of 8 in the Oxidation, Cope Rearrangement, Tautomerization and Reduction Cascades Install 10/6/6-Tricyclic Core in Streptoseomycin
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Oxidation, Cope Rearrangement, Tautomerization and Reduction Cascades Install 10/6/6-Tricyclic Core in Streptoseomycin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl405
b:55.2
occ:1.00
|
O
|
A:HOH667
|
3.2
|
41.7
|
1.0
|
N
|
A:ASP276
|
3.4
|
23.7
|
1.0
|
CG
|
A:ASP276
|
3.7
|
39.7
|
1.0
|
CB
|
A:ASP276
|
3.8
|
32.9
|
1.0
|
OD2
|
A:ASP276
|
3.8
|
51.6
|
1.0
|
CB
|
A:LEU275
|
3.8
|
27.7
|
1.0
|
OD1
|
A:ASP276
|
4.0
|
43.9
|
1.0
|
CA
|
A:LEU275
|
4.2
|
21.1
|
1.0
|
CA
|
A:ASP276
|
4.2
|
29.0
|
1.0
|
O
|
A:HOH523
|
4.3
|
41.6
|
1.0
|
CD2
|
A:LEU275
|
4.3
|
32.2
|
1.0
|
C
|
A:LEU275
|
4.3
|
28.3
|
1.0
|
NH1
|
A:ARG8
|
4.5
|
54.0
|
1.0
|
O
|
A:HOH718
|
4.5
|
37.1
|
1.0
|
CG
|
A:LEU275
|
4.5
|
27.5
|
1.0
|
NE
|
A:ARG8
|
4.9
|
47.9
|
1.0
|
CD1
|
A:LEU275
|
4.9
|
30.2
|
1.0
|
|
Chlorine binding site 5 out
of 8 in 7e36
Go back to
Chlorine Binding Sites List in 7e36
Chlorine binding site 5 out
of 8 in the Oxidation, Cope Rearrangement, Tautomerization and Reduction Cascades Install 10/6/6-Tricyclic Core in Streptoseomycin
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 5 of Oxidation, Cope Rearrangement, Tautomerization and Reduction Cascades Install 10/6/6-Tricyclic Core in Streptoseomycin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl406
b:74.2
occ:1.00
|
N
|
A:LEU185
|
2.6
|
23.0
|
1.0
|
O
|
A:LEU145
|
2.8
|
21.8
|
1.0
|
CB
|
A:SER148
|
3.1
|
40.9
|
1.0
|
O
|
A:HOH583
|
3.2
|
25.5
|
1.0
|
CB
|
A:LEU185
|
3.3
|
20.5
|
1.0
|
CB
|
A:PRO184
|
3.3
|
29.9
|
1.0
|
CA
|
A:LEU185
|
3.4
|
22.4
|
1.0
|
O
|
A:LEU185
|
3.5
|
29.3
|
1.0
|
C
|
A:PRO184
|
3.5
|
28.2
|
1.0
|
CA
|
A:PRO184
|
3.5
|
25.1
|
1.0
|
OG
|
A:SER148
|
3.6
|
43.8
|
1.0
|
CG
|
A:LEU185
|
3.8
|
21.3
|
1.0
|
C
|
A:LEU185
|
3.9
|
25.2
|
1.0
|
C
|
A:LEU145
|
3.9
|
25.3
|
1.0
|
CD2
|
A:PHE149
|
4.0
|
29.5
|
1.0
|
O
|
A:HOH563
|
4.1
|
24.2
|
1.0
|
CA
|
A:SER148
|
4.2
|
39.6
|
1.0
|
CE2
|
A:PHE149
|
4.2
|
26.2
|
1.0
|
N
|
A:SER148
|
4.2
|
23.2
|
1.0
|
CA
|
A:LEU145
|
4.4
|
23.8
|
1.0
|
CD1
|
A:LEU185
|
4.5
|
18.4
|
1.0
|
O
|
A:HOH505
|
4.5
|
36.9
|
1.0
|
N
|
A:PHE149
|
4.6
|
31.4
|
1.0
|
O
|
A:PRO184
|
4.7
|
24.3
|
1.0
|
C
|
A:SER148
|
4.7
|
42.4
|
1.0
|
CG
|
A:PRO184
|
4.7
|
28.4
|
1.0
|
CB
|
A:LEU145
|
4.9
|
18.6
|
1.0
|
O
|
A:ILE187
|
5.0
|
22.0
|
1.0
|
CD2
|
A:LEU145
|
5.0
|
21.7
|
1.0
|
N
|
A:PRO184
|
5.0
|
31.8
|
1.0
|
|
Chlorine binding site 6 out
of 8 in 7e36
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Chlorine Binding Sites List in 7e36
Chlorine binding site 6 out
of 8 in the Oxidation, Cope Rearrangement, Tautomerization and Reduction Cascades Install 10/6/6-Tricyclic Core in Streptoseomycin
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 6 of Oxidation, Cope Rearrangement, Tautomerization and Reduction Cascades Install 10/6/6-Tricyclic Core in Streptoseomycin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl407
b:60.9
occ:1.00
|
O
|
A:HOH721
|
2.3
|
52.4
|
1.0
|
N
|
A:ILE257
|
3.4
|
25.1
|
1.0
|
CG1
|
A:ILE257
|
3.8
|
22.5
|
1.0
|
CA
|
A:PRO256
|
3.9
|
27.1
|
1.0
|
CB
|
A:ILE257
|
4.1
|
29.4
|
1.0
|
C
|
A:PRO256
|
4.1
|
30.1
|
1.0
|
CA
|
A:ILE257
|
4.3
|
29.5
|
1.0
|
CB
|
A:PRO256
|
4.4
|
36.3
|
1.0
|
O
|
A:HOH730
|
4.9
|
49.7
|
1.0
|
|
Chlorine binding site 7 out
of 8 in 7e36
Go back to
Chlorine Binding Sites List in 7e36
Chlorine binding site 7 out
of 8 in the Oxidation, Cope Rearrangement, Tautomerization and Reduction Cascades Install 10/6/6-Tricyclic Core in Streptoseomycin
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 7 of Oxidation, Cope Rearrangement, Tautomerization and Reduction Cascades Install 10/6/6-Tricyclic Core in Streptoseomycin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl408
b:30.0
occ:1.00
|
N
|
A:GLN304
|
3.2
|
34.9
|
1.0
|
N
|
A:ALA305
|
3.3
|
33.9
|
1.0
|
CB
|
A:ALA305
|
3.7
|
30.4
|
1.0
|
CA
|
A:GLY303
|
3.7
|
33.3
|
1.0
|
C
|
A:GLY303
|
3.8
|
31.2
|
1.0
|
CA
|
A:ALA305
|
4.1
|
28.6
|
1.0
|
CA
|
A:GLN304
|
4.1
|
40.4
|
1.0
|
C
|
A:GLN304
|
4.1
|
32.6
|
1.0
|
CA
|
A:ARG311
|
4.5
|
25.4
|
1.0
|
CB
|
A:GLN304
|
4.6
|
42.6
|
1.0
|
O
|
A:ALA310
|
4.7
|
31.4
|
1.0
|
CG
|
A:ARG311
|
4.8
|
39.7
|
1.0
|
O
|
A:GLY303
|
4.9
|
31.1
|
1.0
|
O
|
A:ARG311
|
5.0
|
31.1
|
1.0
|
|
Chlorine binding site 8 out
of 8 in 7e36
Go back to
Chlorine Binding Sites List in 7e36
Chlorine binding site 8 out
of 8 in the Oxidation, Cope Rearrangement, Tautomerization and Reduction Cascades Install 10/6/6-Tricyclic Core in Streptoseomycin
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 8 of Oxidation, Cope Rearrangement, Tautomerization and Reduction Cascades Install 10/6/6-Tricyclic Core in Streptoseomycin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl504
b:59.5
occ:1.00
|
O
|
B:HOH793
|
3.0
|
46.1
|
1.0
|
N
|
B:ASP282
|
3.5
|
27.0
|
1.0
|
O
|
B:HOH608
|
3.8
|
46.5
|
1.0
|
CA
|
B:PRO281
|
4.0
|
23.0
|
1.0
|
CG
|
B:ASP282
|
4.1
|
48.5
|
1.0
|
CB
|
B:ASP282
|
4.1
|
37.4
|
1.0
|
OD1
|
B:ASP282
|
4.3
|
46.8
|
1.0
|
CB
|
B:PRO281
|
4.3
|
27.8
|
1.0
|
C
|
B:PRO281
|
4.3
|
27.0
|
1.0
|
CA
|
B:ASP282
|
4.5
|
32.4
|
1.0
|
OD2
|
B:ASP282
|
4.5
|
57.6
|
1.0
|
|
Reference:
K.B.Wang,
W.Wang,
B.Zhang,
X.Wang,
Y.Chen,
H.J.Zhu,
Y.Liang,
R.X.Tan,
H.M.Ge.
Oxidation, Cope Rearrangement, Tautomerization and Reduction Cascades Install 10/6/6-Tricyclic Core in Streptoseomycin To Be Published.
Page generated: Mon Jul 29 20:22:44 2024
|