Chlorine in PDB 9fmi: Psim N247A in Complex with Sah and Norbaeocystin
Protein crystallography data
The structure of Psim N247A in Complex with Sah and Norbaeocystin, PDB code: 9fmi
was solved by
J.Hudspeth,
B.Rupp,
S.Werten,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
30.78 /
0.90
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
49.299,
78.817,
83.935,
90,
90,
90
|
R / Rfree (%)
|
14.2 /
15.3
|
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Psim N247A in Complex with Sah and Norbaeocystin
(pdb code 9fmi). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the
Psim N247A in Complex with Sah and Norbaeocystin, PDB code: 9fmi:
Jump to Chlorine binding site number:
1;
2;
Chlorine binding site 1 out
of 2 in 9fmi
Go back to
Chlorine Binding Sites List in 9fmi
Chlorine binding site 1 out
of 2 in the Psim N247A in Complex with Sah and Norbaeocystin
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 1 of Psim N247A in Complex with Sah and Norbaeocystin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl403
b:25.8
occ:1.00
|
H
|
A:ASP12
|
2.3
|
24.7
|
0.6
|
H
|
A:ASP12
|
2.3
|
24.7
|
0.4
|
HH12
|
A:ARG55
|
2.4
|
19.9
|
1.0
|
HG23
|
A:ILE11
|
2.6
|
27.3
|
0.3
|
HH22
|
A:ARG55
|
2.6
|
17.9
|
1.0
|
O
|
A:HOH837
|
2.9
|
29.8
|
1.0
|
HG22
|
A:ILE11
|
2.9
|
27.3
|
0.3
|
HA
|
A:ILE11
|
2.9
|
27.1
|
0.3
|
HA
|
A:ILE11
|
3.0
|
25.1
|
0.7
|
N
|
A:ASP12
|
3.1
|
20.6
|
1.0
|
CG2
|
A:ILE11
|
3.1
|
22.7
|
0.3
|
HG23
|
A:ILE11
|
3.2
|
24.6
|
0.7
|
NH1
|
A:ARG55
|
3.2
|
16.6
|
1.0
|
HB3
|
A:ASP12
|
3.2
|
27.4
|
1.0
|
NH2
|
A:ARG55
|
3.4
|
14.9
|
1.0
|
HG12
|
A:ILE11
|
3.5
|
27.4
|
0.3
|
CA
|
A:ILE11
|
3.6
|
22.6
|
0.3
|
CZ
|
A:ARG55
|
3.7
|
14.9
|
1.0
|
HD13
|
A:ILE11
|
3.8
|
26.0
|
0.7
|
CB
|
A:ILE11
|
3.8
|
22.7
|
0.3
|
CA
|
A:ILE11
|
3.8
|
20.9
|
0.7
|
C
|
A:ILE11
|
3.9
|
21.9
|
0.3
|
HH11
|
A:ARG55
|
3.9
|
19.9
|
1.0
|
CB
|
A:ASP12
|
3.9
|
22.8
|
1.0
|
C
|
A:ILE11
|
4.0
|
20.1
|
0.7
|
HG21
|
A:ILE11
|
4.0
|
27.3
|
0.3
|
CA
|
A:ASP12
|
4.0
|
21.2
|
1.0
|
HH21
|
A:ARG55
|
4.1
|
17.9
|
1.0
|
HB2
|
A:ASP12
|
4.1
|
27.4
|
1.0
|
O
|
A:ASP12
|
4.1
|
19.1
|
1.0
|
CG2
|
A:ILE11
|
4.1
|
20.5
|
0.7
|
CG1
|
A:ILE11
|
4.1
|
22.8
|
0.3
|
HD12
|
A:ILE11
|
4.3
|
26.0
|
0.7
|
HB2
|
A:LEU16
|
4.3
|
15.7
|
1.0
|
O
|
A:HOH514
|
4.3
|
26.4
|
1.0
|
C
|
A:ASP12
|
4.4
|
19.9
|
1.0
|
HG22
|
A:ILE11
|
4.4
|
24.6
|
0.7
|
CD1
|
A:ILE11
|
4.5
|
21.7
|
0.7
|
CB
|
A:ILE11
|
4.5
|
21.2
|
0.7
|
HB3
|
A:ALA15
|
4.6
|
24.8
|
1.0
|
HG13
|
A:ILE11
|
4.7
|
27.4
|
0.3
|
HB
|
A:ILE11
|
4.7
|
27.2
|
0.3
|
O
|
A:PRO10
|
4.7
|
22.6
|
1.0
|
HG21
|
A:ILE11
|
4.8
|
24.6
|
0.7
|
HA
|
A:ASP12
|
4.9
|
25.4
|
1.0
|
N
|
A:ILE11
|
4.9
|
22.8
|
0.3
|
O
|
A:HOH898
|
4.9
|
45.3
|
1.0
|
N
|
A:ILE11
|
5.0
|
21.9
|
0.7
|
|
Chlorine binding site 2 out
of 2 in 9fmi
Go back to
Chlorine Binding Sites List in 9fmi
Chlorine binding site 2 out
of 2 in the Psim N247A in Complex with Sah and Norbaeocystin
Mono view
Stereo pair view
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 2 of Psim N247A in Complex with Sah and Norbaeocystin within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl404
b:25.2
occ:1.00
|
H
|
A:ILE155
|
2.2
|
11.8
|
1.0
|
HE
|
A:ARG141
|
2.5
|
19.5
|
1.0
|
O
|
A:HOH716
|
2.7
|
16.8
|
1.0
|
N
|
A:ILE155
|
3.0
|
9.8
|
1.0
|
HA
|
A:SER154
|
3.1
|
12.9
|
1.0
|
HG2
|
A:ARG141
|
3.2
|
14.6
|
1.0
|
NE
|
A:ARG141
|
3.3
|
16.2
|
1.0
|
HB
|
A:ILE155
|
3.3
|
12.6
|
1.0
|
HD3
|
A:ARG141
|
3.4
|
19.8
|
1.0
|
O
|
A:ILE155
|
3.5
|
12.9
|
1.0
|
HB2
|
A:SER154
|
3.5
|
17.2
|
1.0
|
HG12
|
A:ILE155
|
3.6
|
12.3
|
1.0
|
CD
|
A:ARG141
|
3.7
|
16.5
|
1.0
|
CA
|
A:SER154
|
3.8
|
10.8
|
1.0
|
O
|
A:HOH531
|
3.8
|
25.8
|
1.0
|
CA
|
A:ILE155
|
3.8
|
10.0
|
1.0
|
CB
|
A:ILE155
|
3.9
|
10.5
|
1.0
|
C
|
A:SER154
|
3.9
|
9.5
|
1.0
|
CG
|
A:ARG141
|
3.9
|
12.1
|
1.0
|
HH21
|
A:ARG141
|
4.0
|
19.9
|
1.0
|
CB
|
A:SER154
|
4.0
|
14.3
|
1.0
|
O
|
A:HOH686
|
4.1
|
21.8
|
1.0
|
C
|
A:ILE155
|
4.1
|
10.1
|
1.0
|
O
|
A:HOH792
|
4.2
|
15.8
|
1.0
|
HB3
|
A:SER154
|
4.2
|
17.2
|
1.0
|
O
|
A:HOH971
|
4.2
|
41.0
|
1.0
|
CG1
|
A:ILE155
|
4.2
|
10.3
|
1.0
|
CZ
|
A:ARG141
|
4.3
|
15.6
|
1.0
|
HG3
|
A:ARG141
|
4.5
|
14.6
|
1.0
|
NH2
|
A:ARG141
|
4.5
|
16.6
|
1.0
|
HG13
|
A:ILE155
|
4.6
|
12.3
|
1.0
|
HD2
|
A:ARG141
|
4.6
|
19.8
|
1.0
|
O
|
A:HOH981
|
4.7
|
22.0
|
1.0
|
HA
|
A:ILE155
|
4.7
|
12.0
|
1.0
|
O
|
A:LEU153
|
4.8
|
11.5
|
1.0
|
HA
|
A:ARG141
|
4.8
|
10.7
|
1.0
|
HB3
|
A:ARG141
|
4.8
|
12.7
|
1.0
|
CB
|
A:ARG141
|
5.0
|
10.6
|
1.0
|
|
Reference:
J.Hudspeth,
K.Rogge,
T.Wagner,
M.Mull,
D.Hoffmeister,
B.Rupp,
S.Werten.
The Second Methylation in Psilocybin Biosynthesis Is Enabled By A Hydrogen Bonding Network Extending Into the Secondary Sphere of the Methyltransferase Active Site Chembiochem 2024.
ISSN: ESSN 1439-7633
DOI: 10.1002/CBIC.202400497
Page generated: Thu Oct 31 18:12:29 2024
|