Sodium in PDB 7v8s: Crystal Structure of Cyclohexanone Monooxygenase From T. Municipale Mutant L437T Complexed with Nadp+ and Fad in Space Group of P1211
Enzymatic activity of Crystal Structure of Cyclohexanone Monooxygenase From T. Municipale Mutant L437T Complexed with Nadp+ and Fad in Space Group of P1211
All present enzymatic activity of Crystal Structure of Cyclohexanone Monooxygenase From T. Municipale Mutant L437T Complexed with Nadp+ and Fad in Space Group of P1211:
1.14.13.22;
Protein crystallography data
The structure of Crystal Structure of Cyclohexanone Monooxygenase From T. Municipale Mutant L437T Complexed with Nadp+ and Fad in Space Group of P1211, PDB code: 7v8s
was solved by
T.Li,
G.Y.Li,
H.Yin,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
27.79 /
2.08
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
61.122,
164.034,
62.052,
90,
115.88,
90
|
R / Rfree (%)
|
17.2 /
21.8
|
Sodium Binding Sites:
The binding sites of Sodium atom in the Crystal Structure of Cyclohexanone Monooxygenase From T. Municipale Mutant L437T Complexed with Nadp+ and Fad in Space Group of P1211
(pdb code 7v8s). This binding sites where shown within
5.0 Angstroms radius around Sodium atom.
In total 5 binding sites of Sodium where determined in the
Crystal Structure of Cyclohexanone Monooxygenase From T. Municipale Mutant L437T Complexed with Nadp+ and Fad in Space Group of P1211, PDB code: 7v8s:
Jump to Sodium binding site number:
1;
2;
3;
4;
5;
Sodium binding site 1 out
of 5 in 7v8s
Go back to
Sodium Binding Sites List in 7v8s
Sodium binding site 1 out
of 5 in the Crystal Structure of Cyclohexanone Monooxygenase From T. Municipale Mutant L437T Complexed with Nadp+ and Fad in Space Group of P1211
Mono view
Stereo pair view
|
A full contact list of Sodium with other atoms in the Na binding
site number 1 of Crystal Structure of Cyclohexanone Monooxygenase From T. Municipale Mutant L437T Complexed with Nadp+ and Fad in Space Group of P1211 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Na603
b:28.3
occ:1.00
|
O1X
|
A:NAP602
|
2.2
|
21.7
|
1.0
|
O
|
A:HOH770
|
2.6
|
14.9
|
1.0
|
P2B
|
A:NAP602
|
3.4
|
27.1
|
1.0
|
O2B
|
A:NAP602
|
3.5
|
22.3
|
1.0
|
C3B
|
A:NAP602
|
3.6
|
19.3
|
1.0
|
CB
|
A:THR210
|
3.7
|
19.0
|
1.0
|
CG2
|
A:THR210
|
3.7
|
19.7
|
1.0
|
CE
|
A:LYS328
|
3.7
|
23.0
|
1.0
|
C2B
|
A:NAP602
|
3.8
|
20.4
|
1.0
|
NE2
|
A:GLN212
|
3.8
|
17.0
|
1.0
|
O3B
|
A:NAP602
|
4.0
|
18.2
|
1.0
|
CD
|
A:LYS328
|
4.0
|
22.7
|
1.0
|
O2X
|
A:NAP602
|
4.1
|
24.3
|
1.0
|
OG1
|
A:THR210
|
4.2
|
19.2
|
1.0
|
O
|
A:THR210
|
4.6
|
20.2
|
1.0
|
O
|
A:HOH856
|
4.6
|
22.4
|
1.0
|
O3X
|
A:NAP602
|
4.6
|
27.1
|
1.0
|
CD
|
A:GLN212
|
4.7
|
17.2
|
1.0
|
NZ
|
A:LYS328
|
4.7
|
23.4
|
1.0
|
O
|
A:ASP490
|
4.7
|
26.2
|
1.0
|
CG
|
A:GLN212
|
4.9
|
16.9
|
1.0
|
|
Sodium binding site 2 out
of 5 in 7v8s
Go back to
Sodium Binding Sites List in 7v8s
Sodium binding site 2 out
of 5 in the Crystal Structure of Cyclohexanone Monooxygenase From T. Municipale Mutant L437T Complexed with Nadp+ and Fad in Space Group of P1211
Mono view
Stereo pair view
|
A full contact list of Sodium with other atoms in the Na binding
site number 2 of Crystal Structure of Cyclohexanone Monooxygenase From T. Municipale Mutant L437T Complexed with Nadp+ and Fad in Space Group of P1211 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Na604
b:42.4
occ:1.00
|
OE1
|
A:GLU338
|
2.5
|
22.6
|
1.0
|
O
|
A:HOH885
|
2.5
|
28.3
|
1.0
|
O
|
A:HOH925
|
2.6
|
19.9
|
1.0
|
O
|
A:HOH931
|
3.3
|
19.6
|
1.0
|
CD
|
A:GLU338
|
3.3
|
23.6
|
1.0
|
OE2
|
A:GLU338
|
3.5
|
26.3
|
1.0
|
N
|
A:TYR336
|
3.5
|
18.1
|
1.0
|
N
|
A:TYR337
|
3.6
|
18.5
|
1.0
|
CD2
|
A:TYR337
|
3.7
|
17.5
|
1.0
|
CA
|
A:GLY335
|
3.9
|
19.5
|
1.0
|
C
|
A:GLY335
|
3.9
|
18.6
|
1.0
|
N
|
A:GLY335
|
4.1
|
19.6
|
1.0
|
CB
|
A:TYR337
|
4.1
|
18.4
|
1.0
|
CG
|
A:TYR337
|
4.3
|
17.5
|
1.0
|
CA
|
A:TYR336
|
4.4
|
18.5
|
1.0
|
CA
|
A:TYR337
|
4.4
|
19.2
|
1.0
|
C
|
A:TYR336
|
4.4
|
18.7
|
1.0
|
N
|
A:GLU338
|
4.5
|
19.8
|
1.0
|
CD1
|
A:ILE310
|
4.5
|
23.9
|
1.0
|
CB
|
A:TYR336
|
4.6
|
18.5
|
1.0
|
CE2
|
A:TYR337
|
4.7
|
17.9
|
1.0
|
CG
|
A:GLU338
|
4.8
|
22.1
|
1.0
|
O
|
A:GLY335
|
4.8
|
17.8
|
1.0
|
C
|
A:TYR337
|
5.0
|
19.0
|
1.0
|
|
Sodium binding site 3 out
of 5 in 7v8s
Go back to
Sodium Binding Sites List in 7v8s
Sodium binding site 3 out
of 5 in the Crystal Structure of Cyclohexanone Monooxygenase From T. Municipale Mutant L437T Complexed with Nadp+ and Fad in Space Group of P1211
Mono view
Stereo pair view
|
A full contact list of Sodium with other atoms in the Na binding
site number 3 of Crystal Structure of Cyclohexanone Monooxygenase From T. Municipale Mutant L437T Complexed with Nadp+ and Fad in Space Group of P1211 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Na603
b:39.6
occ:1.00
|
OG1
|
B:THR461
|
2.3
|
28.8
|
1.0
|
OE1
|
B:GLU122
|
2.7
|
32.0
|
1.0
|
OG1
|
B:THR462
|
2.9
|
25.9
|
1.0
|
CB
|
B:THR461
|
3.3
|
30.8
|
1.0
|
CD
|
B:GLU122
|
3.4
|
31.0
|
1.0
|
OE2
|
B:GLU122
|
3.5
|
30.7
|
1.0
|
N
|
B:THR462
|
3.6
|
26.6
|
1.0
|
CG2
|
B:THR462
|
3.6
|
25.8
|
1.0
|
CB
|
B:THR462
|
3.7
|
26.1
|
1.0
|
CB
|
B:ARG533
|
3.7
|
26.0
|
1.0
|
C
|
B:THR461
|
4.0
|
28.7
|
1.0
|
CA
|
B:THR461
|
4.1
|
29.7
|
1.0
|
O
|
B:ARG533
|
4.2
|
24.9
|
1.0
|
CA
|
B:THR462
|
4.2
|
25.9
|
1.0
|
CD
|
B:ARG533
|
4.3
|
25.4
|
1.0
|
CG2
|
B:THR461
|
4.5
|
30.6
|
1.0
|
C
|
B:ARG533
|
4.5
|
26.6
|
1.0
|
CG
|
B:ARG533
|
4.7
|
25.7
|
1.0
|
N
|
B:THR461
|
4.7
|
31.6
|
1.0
|
CA
|
B:ARG533
|
4.8
|
26.5
|
1.0
|
O
|
B:THR461
|
4.8
|
29.6
|
1.0
|
CG
|
B:GLU122
|
4.8
|
30.6
|
1.0
|
|
Sodium binding site 4 out
of 5 in 7v8s
Go back to
Sodium Binding Sites List in 7v8s
Sodium binding site 4 out
of 5 in the Crystal Structure of Cyclohexanone Monooxygenase From T. Municipale Mutant L437T Complexed with Nadp+ and Fad in Space Group of P1211
Mono view
Stereo pair view
|
A full contact list of Sodium with other atoms in the Na binding
site number 4 of Crystal Structure of Cyclohexanone Monooxygenase From T. Municipale Mutant L437T Complexed with Nadp+ and Fad in Space Group of P1211 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Na604
b:39.6
occ:1.00
|
OG1
|
B:THR437
|
2.4
|
19.1
|
1.0
|
O
|
B:HOH940
|
2.6
|
23.9
|
1.0
|
O
|
B:THR435
|
2.8
|
17.4
|
1.0
|
O
|
B:HOH865
|
3.0
|
18.9
|
1.0
|
CB
|
B:THR437
|
3.3
|
18.9
|
1.0
|
CA
|
B:THR437
|
3.5
|
18.6
|
1.0
|
O
|
B:HOH863
|
3.5
|
16.9
|
1.0
|
CG2
|
B:THR437
|
3.6
|
18.7
|
1.0
|
O
|
B:HOH945
|
3.6
|
25.6
|
1.0
|
O
|
B:HOH843
|
3.7
|
27.4
|
1.0
|
O2
|
B:FAD601
|
3.7
|
19.7
|
1.0
|
N
|
B:THR437
|
3.7
|
18.7
|
1.0
|
O
|
B:HOH841
|
3.9
|
20.0
|
1.0
|
N1
|
B:FAD601
|
4.0
|
19.9
|
1.0
|
C
|
B:THR435
|
4.0
|
18.3
|
1.0
|
O
|
B:HOH896
|
4.1
|
29.3
|
1.0
|
C2
|
B:FAD601
|
4.3
|
19.8
|
1.0
|
C
|
B:ASN436
|
4.3
|
19.6
|
1.0
|
N
|
B:THR435
|
4.7
|
18.6
|
1.0
|
CD1
|
B:LEU145
|
4.7
|
15.5
|
1.0
|
C1'
|
B:FAD601
|
4.7
|
19.3
|
1.0
|
C3'
|
B:FAD601
|
4.8
|
18.0
|
1.0
|
O3'
|
B:FAD601
|
4.9
|
17.4
|
1.0
|
CA
|
B:ASN436
|
4.9
|
19.1
|
1.0
|
N
|
B:ASN436
|
4.9
|
18.7
|
1.0
|
C
|
B:THR437
|
4.9
|
18.4
|
1.0
|
O
|
B:ASN436
|
5.0
|
19.5
|
1.0
|
CA
|
B:THR435
|
5.0
|
18.1
|
1.0
|
|
Sodium binding site 5 out
of 5 in 7v8s
Go back to
Sodium Binding Sites List in 7v8s
Sodium binding site 5 out
of 5 in the Crystal Structure of Cyclohexanone Monooxygenase From T. Municipale Mutant L437T Complexed with Nadp+ and Fad in Space Group of P1211
Mono view
Stereo pair view
|
A full contact list of Sodium with other atoms in the Na binding
site number 5 of Crystal Structure of Cyclohexanone Monooxygenase From T. Municipale Mutant L437T Complexed with Nadp+ and Fad in Space Group of P1211 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Na605
b:40.3
occ:1.00
|
OE1
|
B:GLU94
|
2.4
|
26.2
|
1.0
|
O
|
B:HOH709
|
2.8
|
26.7
|
1.0
|
CD
|
B:GLU94
|
3.4
|
23.1
|
1.0
|
O
|
B:HOH757
|
3.5
|
31.3
|
1.0
|
OE2
|
B:GLU94
|
3.8
|
23.5
|
1.0
|
CA
|
B:ALA91
|
4.1
|
20.7
|
1.0
|
N
|
B:ALA91
|
4.2
|
20.2
|
1.0
|
CB
|
B:ALA91
|
4.3
|
21.2
|
1.0
|
CG
|
B:LEU90
|
4.3
|
18.9
|
1.0
|
CD2
|
B:LEU90
|
4.4
|
18.2
|
1.0
|
C
|
B:LEU90
|
4.7
|
19.4
|
1.0
|
O
|
B:PRO87
|
4.7
|
21.0
|
1.0
|
CG
|
B:GLU94
|
4.7
|
21.5
|
1.0
|
CB
|
B:LEU90
|
4.9
|
18.4
|
1.0
|
O
|
B:LEU90
|
5.0
|
19.7
|
1.0
|
|
Reference:
Y.J.Dong,
T.Li,
S.Q.Zhang,
J.Sanchis,
H.Yin,
J.Ren,
X.Sheng,
G.Y.Li,
M.T.Reetz.
Biocatalytic Baeyer-Villiger Reactions: Uncovering the Source of Regioselectivity at Each Evolutionary Stage of A Mutant with Scrutiny of Fleeting Chiral Intermediates. Acs Catalysis V. 12 3669 2022.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.2C00415
Page generated: Fri Apr 7 16:41:29 2023
|