Chlorine in PDB 7pcx: X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7-Q165W Labeled with A Chloroalkane-Tetramethylrhodamine Fluorophore Substrate
Enzymatic activity of X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7-Q165W Labeled with A Chloroalkane-Tetramethylrhodamine Fluorophore Substrate
All present enzymatic activity of X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7-Q165W Labeled with A Chloroalkane-Tetramethylrhodamine Fluorophore Substrate:
3.8.1.5;
Protein crystallography data
The structure of X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7-Q165W Labeled with A Chloroalkane-Tetramethylrhodamine Fluorophore Substrate, PDB code: 7pcx
was solved by
M.Tarnawski,
M.Frei,
J.Hiblot,
K.Johnsson,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
39.86 /
1.40
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
74.96,
149.15,
79.92,
90,
117.97,
90
|
R / Rfree (%)
|
17.6 /
19.8
|
Chlorine Binding Sites:
The binding sites of Chlorine atom in the X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7-Q165W Labeled with A Chloroalkane-Tetramethylrhodamine Fluorophore Substrate
(pdb code 7pcx). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the
X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7-Q165W Labeled with A Chloroalkane-Tetramethylrhodamine Fluorophore Substrate, PDB code: 7pcx:
Jump to Chlorine binding site number:
1;
2;
3;
4;
5;
6;
Chlorine binding site 1 out
of 6 in 7pcx
Go back to
Chlorine Binding Sites List in 7pcx
Chlorine binding site 1 out
of 6 in the X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7-Q165W Labeled with A Chloroalkane-Tetramethylrhodamine Fluorophore Substrate
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7-Q165W Labeled with A Chloroalkane-Tetramethylrhodamine Fluorophore Substrate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl302
b:8.8
occ:1.00
|
NE1
|
A:TRP107
|
3.2
|
8.4
|
1.0
|
ND2
|
A:ASN41
|
3.3
|
8.3
|
1.0
|
N
|
A:PRO206
|
3.5
|
7.2
|
1.0
|
CA
|
A:PRO206
|
3.7
|
7.7
|
1.0
|
C20
|
A:OEH301
|
3.7
|
9.3
|
1.0
|
CD1
|
A:TRP107
|
3.8
|
6.9
|
1.0
|
C
|
A:PHE205
|
3.8
|
7.9
|
1.0
|
CD1
|
A:LEU209
|
3.8
|
10.2
|
1.0
|
CZ
|
A:PHE168
|
3.8
|
11.4
|
1.0
|
CD
|
A:PRO206
|
3.8
|
8.7
|
1.0
|
CB
|
A:PHE205
|
3.9
|
7.9
|
1.0
|
CB
|
A:ASN41
|
3.9
|
7.8
|
1.0
|
CB
|
A:PRO206
|
4.0
|
10.2
|
1.0
|
CG
|
A:LEU209
|
4.0
|
9.0
|
1.0
|
C19
|
A:OEH301
|
4.1
|
9.4
|
1.0
|
O
|
A:PHE205
|
4.1
|
9.1
|
1.0
|
CG
|
A:ASN41
|
4.1
|
8.0
|
1.0
|
CD2
|
A:LEU209
|
4.2
|
11.3
|
1.0
|
CE2
|
A:PHE168
|
4.4
|
11.0
|
1.0
|
CA
|
A:PHE205
|
4.5
|
7.8
|
1.0
|
CE2
|
A:TRP107
|
4.5
|
7.7
|
1.0
|
C18
|
A:OEH301
|
4.5
|
10.0
|
1.0
|
CG
|
A:PRO206
|
4.5
|
8.7
|
1.0
|
CE2
|
A:PHE149
|
4.6
|
9.7
|
1.0
|
CE1
|
A:PHE168
|
4.7
|
11.7
|
1.0
|
OD1
|
A:ASP106
|
4.8
|
8.4
|
1.0
|
CG
|
A:PHE205
|
4.8
|
6.5
|
1.0
|
OD2
|
A:ASP106
|
5.0
|
7.8
|
1.0
|
|
Chlorine binding site 2 out
of 6 in 7pcx
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Chlorine Binding Sites List in 7pcx
Chlorine binding site 2 out
of 6 in the X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7-Q165W Labeled with A Chloroalkane-Tetramethylrhodamine Fluorophore Substrate
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7-Q165W Labeled with A Chloroalkane-Tetramethylrhodamine Fluorophore Substrate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl302
b:7.3
occ:1.00
|
NE1
|
B:TRP107
|
3.2
|
6.4
|
1.0
|
ND2
|
B:ASN41
|
3.3
|
7.4
|
1.0
|
N
|
B:PRO206
|
3.5
|
6.1
|
1.0
|
C20
|
B:OEH301
|
3.7
|
8.2
|
1.0
|
CA
|
B:PRO206
|
3.7
|
7.3
|
1.0
|
CD
|
B:PRO206
|
3.7
|
6.8
|
1.0
|
CD1
|
B:TRP107
|
3.7
|
6.7
|
1.0
|
C
|
B:PHE205
|
3.7
|
6.4
|
1.0
|
CZ
|
B:PHE168
|
3.8
|
9.2
|
1.0
|
CB
|
B:PHE205
|
3.8
|
6.9
|
1.0
|
CD1
|
B:LEU209
|
3.9
|
9.4
|
1.0
|
CB
|
B:ASN41
|
3.9
|
7.2
|
1.0
|
C19
|
B:OEH301
|
4.0
|
8.7
|
1.0
|
CB
|
B:PRO206
|
4.0
|
6.5
|
1.0
|
O
|
B:PHE205
|
4.0
|
6.7
|
1.0
|
CG
|
B:LEU209
|
4.1
|
8.0
|
1.0
|
CG
|
B:ASN41
|
4.1
|
7.6
|
1.0
|
CD2
|
B:LEU209
|
4.2
|
8.4
|
1.0
|
CE2
|
B:PHE168
|
4.3
|
9.4
|
1.0
|
C18
|
B:OEH301
|
4.4
|
9.0
|
1.0
|
CA
|
B:PHE205
|
4.4
|
6.4
|
1.0
|
CG
|
B:PRO206
|
4.5
|
6.3
|
1.0
|
CE2
|
B:TRP107
|
4.5
|
6.6
|
1.0
|
CE2
|
B:PHE149
|
4.6
|
8.4
|
1.0
|
CE1
|
B:PHE168
|
4.7
|
9.2
|
1.0
|
OD1
|
B:ASP106
|
4.8
|
7.7
|
1.0
|
CG
|
B:PHE205
|
4.8
|
5.6
|
1.0
|
OD2
|
B:ASP106
|
5.0
|
7.6
|
1.0
|
|
Chlorine binding site 3 out
of 6 in 7pcx
Go back to
Chlorine Binding Sites List in 7pcx
Chlorine binding site 3 out
of 6 in the X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7-Q165W Labeled with A Chloroalkane-Tetramethylrhodamine Fluorophore Substrate
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7-Q165W Labeled with A Chloroalkane-Tetramethylrhodamine Fluorophore Substrate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Cl302
b:8.3
occ:1.00
|
NE1
|
C:TRP107
|
3.2
|
7.6
|
1.0
|
ND2
|
C:ASN41
|
3.3
|
8.1
|
1.0
|
N
|
C:PRO206
|
3.5
|
6.7
|
1.0
|
C20
|
C:OEH301
|
3.7
|
8.6
|
0.6
|
C20
|
C:OEH301
|
3.7
|
8.6
|
0.5
|
CA
|
C:PRO206
|
3.7
|
7.9
|
1.0
|
CD1
|
C:TRP107
|
3.7
|
7.7
|
1.0
|
CD
|
C:PRO206
|
3.8
|
9.1
|
1.0
|
CD1
|
C:LEU209
|
3.8
|
10.6
|
1.0
|
C
|
C:PHE205
|
3.8
|
7.5
|
1.0
|
CZ
|
C:PHE168
|
3.9
|
8.6
|
1.0
|
CB
|
C:PHE205
|
3.9
|
8.6
|
1.0
|
CB
|
C:ASN41
|
4.0
|
8.3
|
1.0
|
C19
|
C:OEH301
|
4.0
|
10.2
|
0.6
|
CG
|
C:LEU209
|
4.0
|
8.3
|
1.0
|
C19
|
C:OEH301
|
4.0
|
10.2
|
0.5
|
CB
|
C:PRO206
|
4.0
|
7.8
|
1.0
|
O
|
C:PHE205
|
4.1
|
8.2
|
1.0
|
CG
|
C:ASN41
|
4.1
|
8.3
|
1.0
|
CD2
|
C:LEU209
|
4.2
|
9.8
|
1.0
|
C18
|
C:OEH301
|
4.4
|
8.6
|
0.6
|
C18
|
C:OEH301
|
4.4
|
8.6
|
0.5
|
CE2
|
C:PHE168
|
4.4
|
11.4
|
1.0
|
CE2
|
C:TRP107
|
4.5
|
7.4
|
1.0
|
CA
|
C:PHE205
|
4.5
|
8.4
|
1.0
|
CG
|
C:PRO206
|
4.5
|
7.8
|
1.0
|
CE2
|
C:PHE149
|
4.6
|
10.4
|
1.0
|
OD1
|
C:ASP106
|
4.7
|
7.7
|
1.0
|
CE1
|
C:PHE168
|
4.8
|
10.0
|
1.0
|
CG
|
C:PHE205
|
4.9
|
8.3
|
1.0
|
OD2
|
C:ASP106
|
4.9
|
7.4
|
1.0
|
|
Chlorine binding site 4 out
of 6 in 7pcx
Go back to
Chlorine Binding Sites List in 7pcx
Chlorine binding site 4 out
of 6 in the X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7-Q165W Labeled with A Chloroalkane-Tetramethylrhodamine Fluorophore Substrate
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7-Q165W Labeled with A Chloroalkane-Tetramethylrhodamine Fluorophore Substrate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Cl302
b:8.2
occ:1.00
|
NE1
|
D:TRP107
|
3.2
|
7.8
|
1.0
|
ND2
|
D:ASN41
|
3.3
|
8.4
|
1.0
|
N
|
D:PRO206
|
3.5
|
7.9
|
1.0
|
CD
|
D:PRO206
|
3.7
|
8.0
|
1.0
|
C20
|
D:OEH301
|
3.7
|
7.6
|
1.0
|
CA
|
D:PRO206
|
3.7
|
9.9
|
1.0
|
CD1
|
D:TRP107
|
3.7
|
9.6
|
1.0
|
C
|
D:PHE205
|
3.8
|
8.0
|
1.0
|
CZ
|
D:PHE168
|
3.8
|
9.0
|
1.0
|
CD1
|
D:LEU209
|
3.8
|
10.9
|
1.0
|
CB
|
D:PHE205
|
3.9
|
8.6
|
1.0
|
CB
|
D:ASN41
|
3.9
|
8.3
|
1.0
|
C19
|
D:OEH301
|
3.9
|
10.1
|
1.0
|
CB
|
D:PRO206
|
4.0
|
9.5
|
1.0
|
CG
|
D:LEU209
|
4.0
|
8.8
|
1.0
|
O
|
D:PHE205
|
4.1
|
8.3
|
1.0
|
CG
|
D:ASN41
|
4.1
|
9.0
|
1.0
|
CD2
|
D:LEU209
|
4.2
|
11.3
|
1.0
|
CE2
|
D:PHE168
|
4.3
|
10.5
|
1.0
|
C18
|
D:OEH301
|
4.4
|
9.6
|
1.0
|
CG
|
D:PRO206
|
4.5
|
7.9
|
1.0
|
CA
|
D:PHE205
|
4.5
|
7.6
|
1.0
|
CE2
|
D:TRP107
|
4.5
|
8.1
|
1.0
|
CE2
|
D:PHE149
|
4.6
|
9.1
|
1.0
|
CE1
|
D:PHE168
|
4.7
|
11.2
|
1.0
|
OD1
|
D:ASP106
|
4.7
|
7.9
|
1.0
|
CG
|
D:PHE205
|
4.9
|
7.2
|
1.0
|
OD2
|
D:ASP106
|
4.9
|
7.8
|
1.0
|
|
Chlorine binding site 5 out
of 6 in 7pcx
Go back to
Chlorine Binding Sites List in 7pcx
Chlorine binding site 5 out
of 6 in the X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7-Q165W Labeled with A Chloroalkane-Tetramethylrhodamine Fluorophore Substrate
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 5 of X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7-Q165W Labeled with A Chloroalkane-Tetramethylrhodamine Fluorophore Substrate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Cl302
b:7.0
occ:1.00
|
NE1
|
E:TRP107
|
3.2
|
6.8
|
1.0
|
ND2
|
E:ASN41
|
3.3
|
8.8
|
1.0
|
N
|
E:PRO206
|
3.5
|
6.7
|
1.0
|
CA
|
E:PRO206
|
3.7
|
7.0
|
1.0
|
C20
|
E:OEH301
|
3.7
|
8.4
|
1.0
|
CD1
|
E:TRP107
|
3.7
|
6.7
|
1.0
|
CD
|
E:PRO206
|
3.8
|
7.5
|
1.0
|
C
|
E:PHE205
|
3.8
|
6.3
|
1.0
|
CB
|
E:PHE205
|
3.9
|
6.8
|
1.0
|
CZ
|
E:PHE168
|
3.9
|
8.8
|
1.0
|
CD1
|
E:LEU209
|
3.9
|
8.8
|
1.0
|
CB
|
E:ASN41
|
3.9
|
7.0
|
1.0
|
CB
|
E:PRO206
|
4.0
|
7.8
|
1.0
|
C19
|
E:OEH301
|
4.0
|
9.9
|
1.0
|
O
|
E:PHE205
|
4.1
|
7.0
|
1.0
|
CG
|
E:LEU209
|
4.1
|
8.2
|
1.0
|
CG
|
E:ASN41
|
4.1
|
7.0
|
1.0
|
CD2
|
E:LEU209
|
4.2
|
8.4
|
1.0
|
CE2
|
E:PHE168
|
4.4
|
9.5
|
1.0
|
C18
|
E:OEH301
|
4.4
|
9.2
|
1.0
|
CG
|
E:PRO206
|
4.4
|
7.4
|
1.0
|
CA
|
E:PHE205
|
4.5
|
7.3
|
1.0
|
CE2
|
E:TRP107
|
4.5
|
7.4
|
1.0
|
CE2
|
E:PHE149
|
4.6
|
9.0
|
1.0
|
OD1
|
E:ASP106
|
4.7
|
7.2
|
1.0
|
CE1
|
E:PHE168
|
4.8
|
9.1
|
1.0
|
CG
|
E:PHE205
|
4.9
|
6.2
|
1.0
|
OD2
|
E:ASP106
|
5.0
|
7.2
|
1.0
|
|
Chlorine binding site 6 out
of 6 in 7pcx
Go back to
Chlorine Binding Sites List in 7pcx
Chlorine binding site 6 out
of 6 in the X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7-Q165W Labeled with A Chloroalkane-Tetramethylrhodamine Fluorophore Substrate
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 6 of X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7-Q165W Labeled with A Chloroalkane-Tetramethylrhodamine Fluorophore Substrate within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
F:Cl302
b:8.7
occ:1.00
|
NE1
|
F:TRP107
|
3.2
|
8.8
|
1.0
|
ND2
|
F:ASN41
|
3.3
|
8.9
|
1.0
|
N
|
F:PRO206
|
3.5
|
8.0
|
1.0
|
CA
|
F:PRO206
|
3.7
|
8.8
|
1.0
|
CD1
|
F:TRP107
|
3.7
|
7.8
|
1.0
|
C20
|
F:OEH301
|
3.8
|
10.7
|
1.0
|
C
|
F:PHE205
|
3.8
|
8.6
|
1.0
|
CD
|
F:PRO206
|
3.8
|
10.5
|
1.0
|
CZ
|
F:PHE168
|
3.8
|
10.1
|
1.0
|
CD1
|
F:LEU209
|
3.9
|
9.9
|
1.0
|
CB
|
F:ASN41
|
3.9
|
8.7
|
1.0
|
CB
|
F:PHE205
|
3.9
|
8.0
|
1.0
|
CG
|
F:LEU209
|
4.0
|
7.9
|
1.0
|
CB
|
F:PRO206
|
4.0
|
9.9
|
1.0
|
O
|
F:PHE205
|
4.0
|
8.9
|
1.0
|
C19
|
F:OEH301
|
4.1
|
9.5
|
1.0
|
CG
|
F:ASN41
|
4.1
|
6.5
|
1.0
|
CD2
|
F:LEU209
|
4.1
|
12.6
|
1.0
|
CE2
|
F:PHE168
|
4.4
|
10.6
|
1.0
|
CE2
|
F:TRP107
|
4.4
|
9.1
|
1.0
|
CA
|
F:PHE205
|
4.5
|
8.9
|
1.0
|
C18
|
F:OEH301
|
4.5
|
9.8
|
1.0
|
CG
|
F:PRO206
|
4.5
|
9.3
|
1.0
|
CE2
|
F:PHE149
|
4.6
|
10.2
|
1.0
|
CE1
|
F:PHE168
|
4.7
|
11.3
|
1.0
|
OD1
|
F:ASP106
|
4.8
|
7.5
|
1.0
|
CG
|
F:PHE205
|
4.9
|
7.5
|
1.0
|
|
Reference:
M.Tarnawski,
M.Frei,
J.Hiblot,
K.Johnsson.
X-Ray Structure of the Haloalkane Dehalogenase HALOTAG7-Q165W Labeled with A Chloroalkane-Tetramethylrhodamine Fluorophore Substrate To Be Published.
Page generated: Tue Jul 30 02:21:35 2024
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