Magnesium in PDB 8vzb: Crystal Structure of 2-Hydroxacyl-Coa Lyase/Synthase Apbhacs From Alphaproteobacteria Bacterium in the Complex with Thdp, D-Lactyl-Coa, and Adp
Enzymatic activity of Crystal Structure of 2-Hydroxacyl-Coa Lyase/Synthase Apbhacs From Alphaproteobacteria Bacterium in the Complex with Thdp, D-Lactyl-Coa, and Adp
All present enzymatic activity of Crystal Structure of 2-Hydroxacyl-Coa Lyase/Synthase Apbhacs From Alphaproteobacteria Bacterium in the Complex with Thdp, D-Lactyl-Coa, and Adp:
4.1.1.8;
Protein crystallography data
The structure of Crystal Structure of 2-Hydroxacyl-Coa Lyase/Synthase Apbhacs From Alphaproteobacteria Bacterium in the Complex with Thdp, D-Lactyl-Coa, and Adp, PDB code: 8vzb
was solved by
P.Gade,
Y.Kim,
M.Endres,
S.Lee,
Y.Yoshikuni,
R.Gonzalez,
K.Michalska,
A.Joachimiak,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
47.27 /
1.98
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
69.709,
178.005,
196.111,
90,
90,
90
|
R / Rfree (%)
|
17.9 /
21.8
|
Other elements in 8vzb:
The structure of Crystal Structure of 2-Hydroxacyl-Coa Lyase/Synthase Apbhacs From Alphaproteobacteria Bacterium in the Complex with Thdp, D-Lactyl-Coa, and Adp also contains other interesting chemical elements:
Magnesium Binding Sites:
The binding sites of Magnesium atom in the Crystal Structure of 2-Hydroxacyl-Coa Lyase/Synthase Apbhacs From Alphaproteobacteria Bacterium in the Complex with Thdp, D-Lactyl-Coa, and Adp
(pdb code 8vzb). This binding sites where shown within
5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the
Crystal Structure of 2-Hydroxacyl-Coa Lyase/Synthase Apbhacs From Alphaproteobacteria Bacterium in the Complex with Thdp, D-Lactyl-Coa, and Adp, PDB code: 8vzb:
Jump to Magnesium binding site number:
1;
2;
3;
4;
Magnesium binding site 1 out
of 4 in 8vzb
Go back to
Magnesium Binding Sites List in 8vzb
Magnesium binding site 1 out
of 4 in the Crystal Structure of 2-Hydroxacyl-Coa Lyase/Synthase Apbhacs From Alphaproteobacteria Bacterium in the Complex with Thdp, D-Lactyl-Coa, and Adp
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 1 of Crystal Structure of 2-Hydroxacyl-Coa Lyase/Synthase Apbhacs From Alphaproteobacteria Bacterium in the Complex with Thdp, D-Lactyl-Coa, and Adp within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Mg601
b:15.5
occ:1.00
|
OD1
|
A:ASP445
|
2.0
|
21.2
|
1.0
|
OD1
|
A:ASN472
|
2.1
|
22.2
|
1.0
|
O1A
|
A:8FL602
|
2.1
|
21.6
|
1.0
|
O2B
|
A:8FL602
|
2.1
|
18.7
|
1.0
|
O
|
A:HOH790
|
2.1
|
20.9
|
1.0
|
O
|
A:GLY474
|
2.2
|
21.5
|
1.0
|
CG
|
A:ASN472
|
3.0
|
24.3
|
1.0
|
CG
|
A:ASP445
|
3.2
|
23.7
|
1.0
|
PA
|
A:8FL602
|
3.3
|
19.9
|
1.0
|
PB
|
A:8FL602
|
3.3
|
20.9
|
1.0
|
ND2
|
A:ASN472
|
3.4
|
23.9
|
1.0
|
C
|
A:GLY474
|
3.4
|
22.4
|
1.0
|
O3A
|
A:8FL602
|
3.5
|
20.1
|
1.0
|
OD2
|
A:ASP445
|
3.7
|
22.5
|
1.0
|
O7
|
A:8FL602
|
3.8
|
19.0
|
1.0
|
N
|
A:GLY474
|
3.9
|
23.1
|
1.0
|
O3B
|
A:8FL602
|
3.9
|
19.7
|
1.0
|
N
|
A:ASP445
|
4.0
|
18.4
|
1.0
|
N
|
A:ASN472
|
4.2
|
21.8
|
1.0
|
N
|
A:GLY476
|
4.3
|
21.9
|
1.0
|
CA
|
A:GLY474
|
4.3
|
23.4
|
1.0
|
CB
|
A:ASN472
|
4.3
|
24.0
|
1.0
|
N
|
A:SER446
|
4.3
|
19.0
|
1.0
|
CB
|
A:ASP445
|
4.4
|
21.2
|
1.0
|
O
|
A:LEU470
|
4.4
|
22.6
|
1.0
|
N
|
A:ILE475
|
4.4
|
23.4
|
1.0
|
N
|
A:GLY473
|
4.5
|
23.1
|
1.0
|
O1B
|
A:8FL602
|
4.6
|
20.6
|
1.0
|
O2A
|
A:8FL602
|
4.6
|
20.9
|
1.0
|
CA
|
A:ASN472
|
4.6
|
22.9
|
1.0
|
CA
|
A:ILE475
|
4.6
|
22.2
|
1.0
|
CA
|
A:ASP445
|
4.7
|
18.7
|
1.0
|
CA
|
A:GLY444
|
4.8
|
17.7
|
1.0
|
C
|
A:ASN472
|
4.8
|
23.8
|
1.0
|
C
|
A:GLY444
|
4.8
|
18.5
|
1.0
|
C
|
A:ILE475
|
4.9
|
22.5
|
1.0
|
OH
|
A:TYR371
|
5.0
|
22.1
|
1.0
|
CB
|
A:SER446
|
5.0
|
22.3
|
1.0
|
|
Magnesium binding site 2 out
of 4 in 8vzb
Go back to
Magnesium Binding Sites List in 8vzb
Magnesium binding site 2 out
of 4 in the Crystal Structure of 2-Hydroxacyl-Coa Lyase/Synthase Apbhacs From Alphaproteobacteria Bacterium in the Complex with Thdp, D-Lactyl-Coa, and Adp
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 2 of Crystal Structure of 2-Hydroxacyl-Coa Lyase/Synthase Apbhacs From Alphaproteobacteria Bacterium in the Complex with Thdp, D-Lactyl-Coa, and Adp within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Mg601
b:17.1
occ:1.00
|
O1A
|
B:8FL602
|
2.0
|
21.9
|
1.0
|
O2B
|
B:8FL602
|
2.1
|
23.1
|
1.0
|
OD1
|
B:ASP445
|
2.1
|
22.6
|
1.0
|
OD1
|
B:ASN472
|
2.1
|
20.6
|
1.0
|
O
|
B:GLY474
|
2.1
|
19.2
|
1.0
|
O
|
B:HOH740
|
2.2
|
19.9
|
1.0
|
CG
|
B:ASN472
|
3.1
|
21.6
|
1.0
|
CG
|
B:ASP445
|
3.2
|
23.3
|
1.0
|
PA
|
B:8FL602
|
3.2
|
21.8
|
1.0
|
PB
|
B:8FL602
|
3.3
|
22.2
|
1.0
|
C
|
B:GLY474
|
3.4
|
24.4
|
1.0
|
O3A
|
B:8FL602
|
3.4
|
22.0
|
1.0
|
ND2
|
B:ASN472
|
3.5
|
21.7
|
1.0
|
OD2
|
B:ASP445
|
3.6
|
24.7
|
1.0
|
O7
|
B:8FL602
|
3.7
|
22.0
|
1.0
|
N
|
B:GLY474
|
3.9
|
21.3
|
1.0
|
O3B
|
B:8FL602
|
3.9
|
21.8
|
1.0
|
N
|
B:ASP445
|
4.0
|
22.3
|
1.0
|
N
|
B:GLY476
|
4.2
|
20.9
|
1.0
|
N
|
B:ASN472
|
4.2
|
21.5
|
1.0
|
CA
|
B:GLY474
|
4.2
|
22.3
|
1.0
|
N
|
B:SER446
|
4.2
|
21.6
|
1.0
|
N
|
B:ILE475
|
4.4
|
26.8
|
1.0
|
CB
|
B:ASN472
|
4.4
|
22.9
|
1.0
|
CB
|
B:ASP445
|
4.4
|
21.5
|
1.0
|
O
|
B:LEU470
|
4.4
|
22.4
|
1.0
|
O2A
|
B:8FL602
|
4.5
|
23.3
|
1.0
|
CA
|
B:ILE475
|
4.5
|
23.5
|
1.0
|
O1B
|
B:8FL602
|
4.5
|
24.6
|
1.0
|
N
|
B:GLY473
|
4.6
|
22.7
|
1.0
|
CA
|
B:ASP445
|
4.6
|
21.5
|
1.0
|
CA
|
B:ASN472
|
4.7
|
22.8
|
1.0
|
C
|
B:ILE475
|
4.8
|
24.4
|
1.0
|
CA
|
B:GLY444
|
4.8
|
18.8
|
1.0
|
C
|
B:GLY444
|
4.8
|
22.1
|
1.0
|
CB
|
B:SER446
|
4.8
|
19.7
|
1.0
|
C
|
B:ASN472
|
4.8
|
23.2
|
1.0
|
C
|
B:ASP445
|
5.0
|
21.2
|
1.0
|
CA
|
B:GLY476
|
5.0
|
26.1
|
1.0
|
|
Magnesium binding site 3 out
of 4 in 8vzb
Go back to
Magnesium Binding Sites List in 8vzb
Magnesium binding site 3 out
of 4 in the Crystal Structure of 2-Hydroxacyl-Coa Lyase/Synthase Apbhacs From Alphaproteobacteria Bacterium in the Complex with Thdp, D-Lactyl-Coa, and Adp
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 3 of Crystal Structure of 2-Hydroxacyl-Coa Lyase/Synthase Apbhacs From Alphaproteobacteria Bacterium in the Complex with Thdp, D-Lactyl-Coa, and Adp within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Mg601
b:18.4
occ:1.00
|
O2B
|
C:8FL602
|
2.0
|
24.0
|
1.0
|
OD1
|
C:ASN472
|
2.1
|
24.1
|
1.0
|
OD1
|
C:ASP445
|
2.1
|
23.3
|
1.0
|
O1A
|
C:8FL602
|
2.1
|
21.5
|
1.0
|
O
|
C:GLY474
|
2.2
|
22.0
|
1.0
|
O
|
C:HOH735
|
2.4
|
23.6
|
1.0
|
CG
|
C:ASN472
|
3.0
|
24.4
|
1.0
|
PB
|
C:8FL602
|
3.2
|
21.4
|
1.0
|
CG
|
C:ASP445
|
3.2
|
23.3
|
1.0
|
PA
|
C:8FL602
|
3.3
|
22.0
|
1.0
|
ND2
|
C:ASN472
|
3.3
|
23.9
|
1.0
|
C
|
C:GLY474
|
3.4
|
25.1
|
1.0
|
O3A
|
C:8FL602
|
3.4
|
23.3
|
1.0
|
O7
|
C:8FL602
|
3.7
|
22.9
|
1.0
|
OD2
|
C:ASP445
|
3.7
|
25.6
|
1.0
|
O3B
|
C:8FL602
|
3.8
|
23.9
|
1.0
|
N
|
C:GLY474
|
3.9
|
25.3
|
1.0
|
N
|
C:ASP445
|
4.0
|
20.7
|
1.0
|
N
|
C:GLY476
|
4.1
|
24.6
|
1.0
|
N
|
C:ASN472
|
4.3
|
24.4
|
1.0
|
CA
|
C:GLY474
|
4.3
|
25.1
|
1.0
|
N
|
C:ILE475
|
4.3
|
25.1
|
1.0
|
N
|
C:SER446
|
4.4
|
20.3
|
1.0
|
CB
|
C:ASN472
|
4.4
|
25.1
|
1.0
|
O1B
|
C:8FL602
|
4.4
|
21.8
|
1.0
|
CB
|
C:ASP445
|
4.5
|
20.9
|
1.0
|
CA
|
C:ILE475
|
4.5
|
21.3
|
1.0
|
O
|
C:LEU470
|
4.5
|
23.2
|
1.0
|
O2A
|
C:8FL602
|
4.6
|
24.1
|
1.0
|
N
|
C:GLY473
|
4.7
|
25.1
|
1.0
|
CA
|
C:ASN472
|
4.7
|
25.2
|
1.0
|
C
|
C:ILE475
|
4.7
|
24.9
|
1.0
|
CA
|
C:ASP445
|
4.7
|
22.7
|
1.0
|
CA
|
C:GLY444
|
4.8
|
20.3
|
1.0
|
N
|
C:MET477
|
4.8
|
30.7
|
1.0
|
C
|
C:GLY444
|
4.8
|
20.9
|
1.0
|
C
|
C:ASN472
|
4.9
|
25.9
|
1.0
|
OH
|
C:TYR371
|
4.9
|
24.6
|
1.0
|
CA
|
C:GLY476
|
4.9
|
24.3
|
1.0
|
CB
|
C:SER446
|
4.9
|
20.7
|
1.0
|
C
|
C:GLY476
|
5.0
|
27.5
|
1.0
|
|
Magnesium binding site 4 out
of 4 in 8vzb
Go back to
Magnesium Binding Sites List in 8vzb
Magnesium binding site 4 out
of 4 in the Crystal Structure of 2-Hydroxacyl-Coa Lyase/Synthase Apbhacs From Alphaproteobacteria Bacterium in the Complex with Thdp, D-Lactyl-Coa, and Adp
Mono view
Stereo pair view
|
A full contact list of Magnesium with other atoms in the Mg binding
site number 4 of Crystal Structure of 2-Hydroxacyl-Coa Lyase/Synthase Apbhacs From Alphaproteobacteria Bacterium in the Complex with Thdp, D-Lactyl-Coa, and Adp within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Mg601
b:19.3
occ:1.00
|
OD1
|
D:ASN472
|
2.0
|
26.1
|
1.0
|
O2B
|
D:8FL602
|
2.0
|
25.1
|
1.0
|
OD1
|
D:ASP445
|
2.1
|
22.9
|
1.0
|
O1A
|
D:8FL602
|
2.1
|
23.5
|
1.0
|
O
|
D:HOH731
|
2.2
|
21.9
|
1.0
|
O
|
D:GLY474
|
2.2
|
23.0
|
1.0
|
CG
|
D:ASN472
|
3.0
|
25.8
|
1.0
|
CG
|
D:ASP445
|
3.1
|
24.6
|
1.0
|
PA
|
D:8FL602
|
3.2
|
22.7
|
1.0
|
PB
|
D:8FL602
|
3.2
|
26.0
|
1.0
|
ND2
|
D:ASN472
|
3.4
|
21.9
|
1.0
|
O3A
|
D:8FL602
|
3.4
|
23.3
|
1.0
|
C
|
D:GLY474
|
3.4
|
25.2
|
1.0
|
OD2
|
D:ASP445
|
3.6
|
28.1
|
1.0
|
O7
|
D:8FL602
|
3.7
|
23.5
|
1.0
|
O3B
|
D:8FL602
|
3.9
|
22.7
|
1.0
|
N
|
D:GLY474
|
3.9
|
23.6
|
1.0
|
N
|
D:ASP445
|
3.9
|
21.5
|
1.0
|
N
|
D:ASN472
|
4.2
|
23.1
|
1.0
|
N
|
D:SER446
|
4.3
|
19.1
|
1.0
|
N
|
D:GLY476
|
4.3
|
26.4
|
1.0
|
CA
|
D:GLY474
|
4.3
|
24.1
|
1.0
|
CB
|
D:ASN472
|
4.3
|
26.5
|
1.0
|
CB
|
D:ASP445
|
4.4
|
24.8
|
1.0
|
O
|
D:LEU470
|
4.4
|
23.5
|
1.0
|
N
|
D:ILE475
|
4.4
|
26.0
|
1.0
|
O1B
|
D:8FL602
|
4.5
|
26.0
|
1.0
|
O2A
|
D:8FL602
|
4.5
|
24.8
|
1.0
|
N
|
D:GLY473
|
4.6
|
26.5
|
1.0
|
CA
|
D:ILE475
|
4.6
|
25.3
|
1.0
|
CA
|
D:ASP445
|
4.6
|
21.5
|
1.0
|
CA
|
D:ASN472
|
4.7
|
26.4
|
1.0
|
CA
|
D:GLY444
|
4.7
|
22.4
|
1.0
|
C
|
D:GLY444
|
4.8
|
22.3
|
1.0
|
C
|
D:ASN472
|
4.8
|
26.4
|
1.0
|
C
|
D:ILE475
|
4.9
|
26.5
|
1.0
|
CB
|
D:SER446
|
4.9
|
21.2
|
1.0
|
OH
|
D:TYR371
|
4.9
|
27.7
|
1.0
|
C
|
D:ASP445
|
5.0
|
23.1
|
1.0
|
|
Reference:
Y.Kim,
S.H.Lee,
P.Gade,
M.Nattermann,
N.Maltseva,
M.Endres,
J.Chen,
P.Wichmann,
Y.Hu,
D.G.Marchal,
Y.Yoshikuni,
T.J.Erb,
R.Gonzalez,
K.Michalska,
A.Joachimiak.
Revealing Reaction Intermediates in One-Carbon Elongation By Thiamine Diphosphate/Coa-Dependent Enzyme Family. Commun Chem V. 7 160 2024.
ISSN: ESSN 2399-3669
PubMed: 39034323
DOI: 10.1038/S42004-024-01242-Y
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