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Magnesium in PDB 7ao3: Crystal Structure of COTB2 Variant F149L in Complex with Alendronate

Enzymatic activity of Crystal Structure of COTB2 Variant F149L in Complex with Alendronate

All present enzymatic activity of Crystal Structure of COTB2 Variant F149L in Complex with Alendronate:
4.2.3.146;

Protein crystallography data

The structure of Crystal Structure of COTB2 Variant F149L in Complex with Alendronate, PDB code: 7ao3 was solved by N.Dimos, R.Driller, B.Loll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.27 / 1.45
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 53.580, 57.210, 57.630, 90.80, 116.11, 102.21
R / Rfree (%) 13.8 / 17.8

Other elements in 7ao3:

The structure of Crystal Structure of COTB2 Variant F149L in Complex with Alendronate also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of COTB2 Variant F149L in Complex with Alendronate (pdb code 7ao3). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 6 binding sites of Magnesium where determined in the Crystal Structure of COTB2 Variant F149L in Complex with Alendronate, PDB code: 7ao3:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6;

Magnesium binding site 1 out of 6 in 7ao3

Go back to Magnesium Binding Sites List in 7ao3
Magnesium binding site 1 out of 6 in the Crystal Structure of COTB2 Variant F149L in Complex with Alendronate


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 COTB2 Variant F149L in Complex with Alendronate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg404

b:18.4
occ:1.00
 O16 A:AHD401 2.0 16.2 1.0
O10 A:AHD401 2.1 16.7 1.0
OD1 A:ASN220 2.1 16.9 1.0
OE2 A:GLU228 2.1 20.4 1.0
O A:HOH540 2.1 16.3 1.0
OG A:SER224 2.3 19.2 1.0
CD A:GLU228 3.1 19.5 1.0
CG A:ASN220 3.1 16.5 1.0
CB A:SER224 3.2 18.6 1.0
P9 A:AHD401 3.3 17.9 1.0
P14 A:AHD401 3.3 17.3 1.0
OE1 A:GLU228 3.5 20.0 1.0
ND2 A:ASN220 3.6 17.3 1.0
C8 A:AHD401 3.7 17.1 1.0
O A:HOH529 3.7 17.8 1.0
O13 A:AHD401 3.8 17.3 1.0
NH2 A:ARG177 3.9 16.4 1.0
O A:HOH543 4.0 18.6 1.0
O12 A:AHD401 4.0 19.4 1.0
O A:ASN220 4.1 17.3 1.0
O17 A:AHD401 4.3 18.6 1.0
CG A:GLU228 4.4 20.0 1.0
OD1 A:ASP221 4.4 16.2 1.0
O15 A:AHD401 4.4 17.3 1.0
O11 A:AHD401 4.5 19.8 1.0
CB A:ASN220 4.5 16.4 1.0
C A:ASN220 4.5 15.8 1.0
CA A:SER224 4.6 18.3 1.0
NH2 A:ARG227 4.8 20.8 1.0
MG A:MG405 4.8 20.2 1.0
CA A:ASP221 4.9 17.1 1.0
N A:ASP221 4.9 16.3 1.0
NH1 A:ARG227 5.0 20.7 1.0

Magnesium binding site 2 out of 6 in 7ao3

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Magnesium binding site 2 out of 6 in the Crystal Structure of COTB2 Variant F149L in Complex with Alendronate


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 COTB2 Variant F149L in Complex with Alendronate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg405

b:20.2
occ:1.00
 OD2 A:ASP110 2.0 20.5 1.0
O12 A:AHD401 2.1 19.4 1.0
O17 A:AHD401 2.1 18.6 1.0
O A:HOH544 2.1 20.4 1.0
O A:HOH543 2.1 18.6 1.0
O A:HOH549 2.4 20.4 1.0
CG A:ASP110 3.0 20.1 1.0
MG A:MG406 3.3 20.1 1.0
P14 A:AHD401 3.3 17.3 1.0
P9 A:AHD401 3.3 17.9 1.0
OD1 A:ASP110 3.4 19.4 1.0
C8 A:AHD401 3.6 17.1 1.0
C7 A:AHD401 3.8 17.8 1.0
O16 A:AHD401 3.8 16.2 1.0
NH1 A:ARG227 4.0 20.7 1.0
O A:HOH727 4.0 18.9 1.0
O10 A:AHD401 4.1 16.7 1.0
NH2 A:ARG294 4.2 21.2 1.0
O A:HOH566 4.2 22.3 1.0
OE2 A:GLU228 4.3 20.4 1.0
CB A:ASP110 4.4 20.1 1.0
O11 A:AHD401 4.5 19.8 1.0
O A:HOH541 4.5 20.6 1.0
O A:HOH558 4.5 18.2 1.0
O15 A:AHD401 4.6 17.3 1.0
O A:HOH529 4.6 17.8 1.0
OD1 A:ASP111 4.6 23.4 1.0
O A:ASP110 4.6 22.7 1.0
NE2 A:GLN233 4.6 25.9 1.0
O A:HOH509 4.7 18.3 1.0
MG A:MG404 4.8 18.4 1.0
C2 A:AHD401 4.8 20.0 1.0
C A:ASP110 4.9 22.4 1.0

Magnesium binding site 3 out of 6 in 7ao3

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Magnesium binding site 3 out of 6 in the Crystal Structure of COTB2 Variant F149L in Complex with Alendronate


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 COTB2 Variant F149L in Complex with Alendronate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg406

b:20.1
occ:1.00
 O A:HOH549 2.1 20.4 1.0
O17 A:AHD401 2.1 18.6 1.0
OD1 A:ASP110 2.1 19.4 1.0
O A:HOH525 2.1 20.5 1.0
O A:HOH509 2.1 18.3 1.0
O A:HOH558 2.1 18.2 1.0
CG A:ASP110 3.1 20.1 1.0
MG A:MG405 3.3 20.2 1.0
P14 A:AHD401 3.3 17.3 1.0
OD2 A:ASP110 3.4 20.5 1.0
O15 A:AHD401 3.4 17.3 1.0
O A:HOH541 3.8 20.6 1.0
O A:HOH658 4.0 23.0 1.0
O A:HOH727 4.0 18.9 1.0
O A:HOH529 4.1 17.8 1.0
OD1 A:ASP180 4.1 18.3 1.0
O A:HOH542 4.2 23.0 1.0
O16 A:AHD401 4.2 16.2 1.0
O A:HOH637 4.2 19.8 1.0
OD1 A:ASP153 4.3 24.7 1.0
O A:HOH543 4.3 18.6 1.0
CB A:ASP110 4.5 20.1 1.0
O A:ASP180 4.5 17.5 1.0
C7 A:AHD401 4.6 17.8 1.0
C8 A:AHD401 4.6 17.1 1.0
NH1 A:ARG177 4.6 16.6 1.0
C2 A:AHD401 4.7 20.0 1.0
OD2 A:ASP180 4.8 21.4 1.0
CG A:ASP180 4.8 18.2 1.0
O12 A:AHD401 4.9 19.4 1.0
O A:HOH544 4.9 20.4 1.0
O A:HOH573 5.0 23.1 1.0

Magnesium binding site 4 out of 6 in 7ao3

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Magnesium binding site 4 out of 6 in the Crystal Structure of COTB2 Variant F149L in Complex with Alendronate


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 COTB2 Variant F149L in Complex with Alendronate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg401

b:23.1
occ:1.00
 O B:HOH558 2.0 21.5 1.0
O B:HOH544 2.0 24.1 1.0
O17 B:AHD406 2.1 21.4 1.0
O11 B:AHD406 2.1 20.2 1.0
OD2 B:ASP110 2.1 22.0 1.0
O B:HOH535 2.4 20.8 1.0
CG B:ASP110 3.1 21.0 1.0
MG B:MG402 3.3 19.8 1.0
P9 B:AHD406 3.3 19.1 1.0
P14 B:AHD406 3.3 21.4 1.0
OD1 B:ASP110 3.4 20.8 1.0
C8 B:AHD406 3.7 20.4 1.0
O12 B:AHD406 3.8 18.5 1.0
C7 B:AHD406 3.9 21.1 1.0
NH1 B:ARG227 3.9 28.6 1.0
O B:HOH690 3.9 23.4 1.0
O16 B:AHD406 4.1 20.9 1.0
O B:HOH574 4.2 27.2 1.0
NH2 B:ARG294 4.2 27.1 1.0
OE2 B:GLU228 4.2 23.8 1.0
O B:HOH545 4.5 17.4 1.0
CB B:ASP110 4.5 21.6 1.0
OD1 B:ASP111 4.5 26.6 1.0
O15 B:AHD406 4.5 21.9 1.0
O10 B:AHD406 4.5 18.8 1.0
O B:HOH537 4.5 19.4 1.0
O B:HOH559 4.6 22.4 1.0
O B:ASP110 4.6 22.7 1.0
NE2 B:GLN233 4.7 27.0 1.0
O B:HOH505 4.7 18.2 1.0
MG B:MG403 4.8 20.9 1.0
C2 B:AHD406 5.0 21.3 1.0
C B:ASP110 5.0 21.9 1.0

Magnesium binding site 5 out of 6 in 7ao3

Go back to Magnesium Binding Sites List in 7ao3
Magnesium binding site 5 out of 6 in the Crystal Structure of COTB2 Variant F149L in Complex with Alendronate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Crystal Structure of COTB2 Variant F149L in Complex with Alendronate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg402

b:19.8
occ:1.00
 OD1 B:ASP110 2.0 20.8 1.0
O B:HOH535 2.1 20.8 1.0
O11 B:AHD406 2.1 20.2 1.0
O B:HOH532 2.1 18.9 1.0
O B:HOH545 2.1 17.4 1.0
O B:HOH505 2.1 18.2 1.0
CG B:ASP110 3.0 21.0 1.0
MG B:MG401 3.3 23.1 1.0
P9 B:AHD406 3.3 19.1 1.0
OD2 B:ASP110 3.3 22.0 1.0
O10 B:AHD406 3.4 18.8 1.0
O B:HOH559 3.8 22.4 1.0
O B:HOH690 4.0 23.4 1.0
O B:HOH653 4.0 24.4 1.0
OD1 B:ASP180 4.1 18.0 1.0
O B:HOH537 4.1 19.4 1.0
O B:HOH548 4.2 23.8 1.0
O12 B:AHD406 4.2 18.5 1.0
O B:HOH558 4.2 21.5 1.0
OD1 B:ASP153 4.3 23.8 1.0
O B:HOH569 4.3 21.3 1.0
CB B:ASP110 4.4 21.6 1.0
O B:ASP180 4.5 18.5 1.0
C7 B:AHD406 4.6 21.1 1.0
C8 B:AHD406 4.6 20.4 1.0
NH1 B:ARG177 4.6 16.1 1.0
C2 B:AHD406 4.7 21.3 1.0
OD2 B:ASP180 4.8 21.2 1.0
CG B:ASP180 4.8 17.2 1.0
O B:HOH544 4.9 24.1 1.0
O17 B:AHD406 4.9 21.4 1.0

Magnesium binding site 6 out of 6 in 7ao3

Go back to Magnesium Binding Sites List in 7ao3
Magnesium binding site 6 out of 6 in the Crystal Structure of COTB2 Variant F149L in Complex with Alendronate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of Crystal Structure of COTB2 Variant F149L in Complex with Alendronate within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg403

b:20.9
occ:1.00
 O16 B:AHD406 2.0 20.9 1.0
OE2 B:GLU228 2.1 23.8 1.0
O12 B:AHD406 2.1 18.5 1.0
OD1 B:ASN220 2.1 20.0 1.0
O B:HOH519 2.1 18.5 1.0
OG B:SER224 2.3 23.3 1.0
CD B:GLU228 3.1 22.1 1.0
CG B:ASN220 3.1 19.6 1.0
CB B:SER224 3.2 24.7 1.0
P14 B:AHD406 3.2 21.4 1.0
P9 B:AHD406 3.4 19.1 1.0
OE1 B:GLU228 3.4 23.1 1.0
ND2 B:ASN220 3.5 21.2 1.0
C8 B:AHD406 3.7 20.4 1.0
O B:HOH537 3.8 19.4 1.0
O13 B:AHD406 3.8 20.0 1.0
O17 B:AHD406 3.9 21.4 1.0
NH2 B:ARG177 3.9 16.8 1.0
O B:HOH558 4.0 21.5 1.0
O B:ASN220 4.1 22.0 1.0
O11 B:AHD406 4.3 20.2 1.0
CG B:GLU228 4.4 23.6 1.0
O15 B:AHD406 4.4 21.9 1.0
O10 B:AHD406 4.4 18.8 1.0
OD1 B:ASP221 4.4 20.6 1.0
CB B:ASN220 4.4 18.5 1.0
C B:ASN220 4.5 21.3 1.0
CA B:SER224 4.6 24.8 1.0
NH2 B:ARG227 4.7 29.4 1.0
MG B:MG401 4.8 23.1 1.0
N B:ASP221 4.9 20.8 1.0
NH1 B:ARG227 4.9 28.6 1.0
CA B:ASP221 4.9 20.8 1.0

Reference:

K.Raz, R.Driller, N.Dimos, M.Ringel, T.Brueck, B.Loll, D.T.Major. A Delusion of A Non-Existing Catalytic Effect: the Role of COTB2 in Guiding the Complex Biosynthesis of Cyclooctat-9-En-Ol To Be Published.
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