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MG 1001 _

Metal-MACiE entry for MG 1001 _

The Mg ion is bound to ATP and activates it to the electrophilic attack PMID15170354.


Metal in MACiE Physiological Metal Site Type
magnesium magnesium mononuclear

Resting State

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

MACiE Metal Type
(Identity)
magnesium
(MG1001_)
Oxidation State 2
Coordination Geometry
(Number of ligands)
unknownGeometry
(9999)

This step has no available structures in the PDB: all the coordinating information are derived from the reaction model in MACiE. The resting state enzyme should not bind Mg-ATP. A representative apo structure is 1MOP.


Step 01

Metal Functions

Substrate Binding

Activator. Note: It activates ATP.

Increase Electrophilicity. Note: It polarizes the ATP P-O bond.

Electrostatic Stabiliser

Structural Information


reagent of MG 1001 _
Download the coordinates file
Representative Structure
PDB code 1n2e
MACiE Metal Type
(Identity)
magnesium
(MG1001_)
PDB Metal Type (Identity) magnesium
(MG901_)
Oxidation State 2
Coordination Geometry
(Number of ligands)
octahedral
(5)

The coordination of Mg should be octahedral and it is plausible that the sixth ligand (a water molecule) was not detected in the structure.


First Coordination Sphere


Ligand Type Ligand (PDB) Ligand (MACiE) Catalytic Binding Mode Contacting Atoms
Reactive Species APC 802 - No tridentate O1G,O2B,O2A
Note: It is an ATP-analogue.
Water HOH 88 - No monodentate O
Water HOH 311 - No monodentate O




Right Arrow
MACiE Metal Type
(Identity)
magnesium
(MG1001_)
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 02

Metal Functions

Not Present. Note: The Mg-pyrophosphate almost immediately dissociates from the active site.

Structural Information


MACiE Metal Type
(Identity)
magnesium
(MG1001_)
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
MACiE Metal Type
(Identity)
magnesium
(MG1001_)
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

Not Present. Note: The Mg-pyrophosphate almost immediately dissociates from the active site.

Structural Information


MACiE Metal Type
(Identity)
magnesium
(MG1001_)
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
MACiE Metal Type
(Identity)
magnesium
(MG1001_)
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 04

Metal Functions

Not Present. Note: The Mg-pyrophosphate almost immediately dissociates from the active site.

Structural Information


MACiE Metal Type
(Identity)
magnesium
(MG1001_)
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
MACiE Metal Type
(Identity)
magnesium
(MG1001_)
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 05

Metal Functions

Not Present. Note: The Mg-pyrophosphate almost immediately dissociates from the active site.

Structural Information


MACiE Metal Type
(Identity)
magnesium
(MG1001_)
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
MACiE Metal Type
(Identity)
magnesium
(MG1001_)
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.



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