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MG 3001 A

Metal-MACiE entry for MG 3001 A

In the absence of divalent cations only negligible activity was measured for the purified enzyme. Mg2+ was found to be the most effective cation (PMID12393860). This metal ion is directly involved in catalysis (substrate binding and bond polarization)(PMID12393860).


Metal in MACiE Physiological Metal Site Type
magnesium divalent cation mononuclear

Resting State

There is no PDB code associated with this metal atom in the enzyme's resiting state.

MACiE Metal Type
(Identity)
magnesium
(MG3001A)
Oxidation State 2
Coordination Geometry
(Number of ligands)
octahedral
(6)

This step has no available structures in the PDB: all the coordinating information are derived from the reaction model in MACiE.


Step 01

Metal Functions

Substrate Binding

Structural Information


reagent of MG 3001 A
Download the coordinates file
Representative Structure
PDB code 1n8i
MACiE Metal Type
(Identity)
magnesium
(MG3001A)
PDB Metal Type (Identity) magnesium
(MG900A)
Oxidation State 2
Coordination Geometry
(Number of ligands)
octahedral
(6)

In this structure, Acetyl-CoA (one of the substrates) is not present.


First Coordination Sphere


Ligand Type Ligand (PDB) Ligand (MACiE) Catalytic Binding Mode Contacting Atoms
Amino Acid Residue GLU 434 AGLU 427 A No monodentate OE2
Amino Acid Residue ASP 462 AASP 455 A No monodentate OD1
Reactive Species GLV 901 - No bidentate O1,O3
Water HOH 1034 - No monodentate O
Water HOH 1345 - No monodentate O




Right Arrow
product of MG 3001 A
Download the coordinates file
Representative Structure
PDB code 1n8i
MACiE Metal Type
(Identity)
magnesium
(MG3001A)
PDB Metal Type (Identity) magnesium
(MG900A)
Oxidation State 2
Coordination Geometry
(Number of ligands)
octahedral
(6)

In this stage the coordination of the metal is the same as in the reagent status.

Acetyl-CoA (one of the substrates) is not present in this structure.


First Coordination Sphere

Ligand Type Ligand (PDB) Ligand (MACiE) Catalytic Binding Mode Contacting Atoms
Amino Acid Residue GLU 434 AGLU 427 A No monodentate OE2
Amino Acid Residue ASP 462 AASP 455 A No monodentate OD1
Reactive Species GLV 901 - No bidentate O1,O3
Water HOH 1034 - No monodentate O
Water HOH 1345 - No monodentate O

Step 02

Metal Functions

Substrate Binding

Increase Electrophilicity. Note: It increases electrophilicity of glyoxalate.

Activator. Note: It activates glyoxalate.

Electrostatic Stabiliser

Structural Information


reagent of MG 3001 A
Download the coordinates file
Representative Structure
PDB code 1n8i
MACiE Metal Type
(Identity)
magnesium
(MG3001A)
PDB Metal Type (Identity) magnesium
(MG900A)
Oxidation State 2
Coordination Geometry
(Number of ligands)
octahedral
(6)

In this stage the coordination of the metal is the same as in step 1.

Acetyl-CoA (one of the substrates) is not present in this structure.


First Coordination Sphere


Ligand Type Ligand (PDB) Ligand (MACiE) Catalytic Binding Mode Contacting Atoms
Amino Acid Residue GLU 434 AGLU 427 A No monodentate OE2
Amino Acid Residue ASP 462 AASP 455 A No monodentate OD1
Reactive Species GLV 901 - No bidentate O1,O3
Water HOH 1034 - No monodentate O
Water HOH 1345 - No monodentate O




Right Arrow
MACiE Metal Type
(Identity)
magnesium
(MG3001A)
Oxidation State 2
Coordination Geometry
(Number of ligands)
octahedral
(6)

This step has no available structures in the PDB: all the coordinating information are derived from the reaction model in MACiE.


Step 03

Metal Functions

Substrate Binding

Electrostatic Stabiliser

Structural Information


MACiE Metal Type
(Identity)
magnesium
(MG3001A)
Oxidation State 2
Coordination Geometry
(Number of ligands)
octahedral
(6)

This step has no available structures in the PDB: all the coordinating information are derived from the reaction model in MACiE.





Right Arrow
product of MG 3001 A
Download the coordinates file
Representative Structure
PDB code 2gq3
MACiE Metal Type
(Identity)
magnesium
(MG3001A)
PDB Metal Type (Identity) magnesium
(MG1001_)
Oxidation State 2
Coordination Geometry
(Number of ligands)
octahedral
(6)

First Coordination Sphere

Ligand Type Ligand (PDB) Ligand (MACiE) Catalytic Binding Mode Contacting Atoms
Amino Acid Residue GLU 434 BGLU 427 A No monodentate OE1
Amino Acid Residue ASP 462 BASP 455 A No monodentate OD1
Reactive Species MLT 901 - No bidentate O1,O3
Water HOH 2653 - No monodentate O
Water HOH 2654 - No monodentate O


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