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MG 701 A

Metal-MACiE entry for MG 701 A

The three magnesium ions are directly involved in the reaction mechanism (substrate binding, substrate activation and electrostatic stabilization of intermediates)


Metal in MACiE Physiological Metal Site Type
magnesium magnesium trinuclear

Resting State

nativeState of MG 701 A
Download the coordinates file
Representative Structure
PDB code 1n1b
MACiE Metal Type
(Identity)
magnesium
(MG701A)
PDB Metal Type (Identity) magnesium
(MG901B)
Oxidation State 2
Coordination Geometry
(Number of ligands)
octahedral
(7)

First Coordination Sphere

Ligand Type Ligand (PDB) Ligand (MACiE) Catalytic Binding Mode Contacting Atoms
Amino Acid Residue ASP 351 BASP 351 A No monodentate OD1
Amino Acid Residue ASP 355 BASP 355 A No bidentate OD1,OD2
Water HOH 1006 B- No monodentate O
Water HOH 1211 B- No monodentate O
Water HOH 1212 B- No monodentate O
Water HOH 1213 B- No monodentate O

Step 01

Metal Functions

Substrate Binding

Promotes Heterolytic Reactions

Electrostatic Stabiliser

Structural Information


reagent of MG 701 A
Download the coordinates file
Representative Structure
PDB code 1n20
MACiE Metal Type
(Identity)
magnesium
(MG701A)
PDB Metal Type (Identity) magnesium
(MG701A)
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 ASP 351 AASP 351 A No monodentate OD1
Amino Acid Residue ASP 355 AASP 355 A No monodentate OD2
Reactive Species 3AG 900 A- No monodentate O5
Note: It is a substrate analogue
Water HOH 977 A- No monodentate O
Water HOH 978 A- No monodentate O
Water HOH 979 A- No monodentate O




Right Arrow
MACiE Metal Type
(Identity)
magnesium
(MG701A)
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

Substrate Binding

Electrostatic Stabiliser

Structural Information


MACiE Metal Type
(Identity)
magnesium
(MG701A)
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
(MG701A)
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

Activator

Substrate Binding

Promotes Heterolytic Reactions

Electrostatic Stabiliser

Structural Information


MACiE Metal Type
(Identity)
magnesium
(MG701A)
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
(MG701A)
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

Substrate Binding

Electrostatic Stabiliser

Structural Information


MACiE Metal Type
(Identity)
magnesium
(MG701A)
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 701 A
Download the coordinates file
Representative Structure
PDB code 1n22
MACiE Metal Type
(Identity)
magnesium
(MG701A)
PDB Metal Type (Identity) magnesium
(MG701A)
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 ASP 351 AASP 351 A No monodentate OD1
Amino Acid Residue ASP 355 AASP 355 A No monodentate OD2
Reactive Species POP 901 A- No monodentate O5
Note: It a pyrophosphate molecule
Water HOH 959 A- No monodentate O
Water HOH 960 A- No monodentate O
Water HOH 961 A- No monodentate O

Step 05

Metal Functions

Substrate Binding

Electrostatic Stabiliser

Structural Information


reagent of MG 701 A
Download the coordinates file
Representative Structure
PDB code 1n22
MACiE Metal Type
(Identity)
magnesium
(MG701A)
PDB Metal Type (Identity) magnesium
(MG701A)
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 ASP 351 AASP 351 A No monodentate OD1
Amino Acid Residue ASP 355 AASP 355 A No monodentate OD2
Reactive Species POP 901 A- No monodentate O5
Note: It is a pyrophosphate molecule
Water HOH 959 A- No monodentate O
Water HOH 960 A- No monodentate O
Water HOH 961 A- No monodentate O




Right Arrow
product of MG 701 A
Download the coordinates file
Representative Structure
PDB code 1n23
MACiE Metal Type
(Identity)
magnesium
(MG701A)
PDB Metal Type (Identity) magnesium
(MG704B)
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 ASP 351 BASP 351 A No monodentate OD1
Amino Acid Residue ASP 355 BASP 355 A No monodentate OD2
Reactive Species POP 902 B- No monodentate O5
Note: It is a pyrophosphate molecule
Water HOH 967 B- No monodentate O
Water HOH 968 B- No monodentate O
Water HOH 969 B- No monodentate O

Step 06

Metal Functions

Substrate Binding

Electrostatic Stabiliser

Structural Information


reagent of MG 701 A
Download the coordinates file
Representative Structure
PDB code 1n23
MACiE Metal Type
(Identity)
magnesium
(MG701A)
PDB Metal Type (Identity) magnesium
(MG704B)
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 ASP 351 BASP 351 A No monodentate OD1
Amino Acid Residue ASP 355 BASP 355 A No monodentate OD2
Reactive Species POP 902 B- No monodentate O5
Note: It is a pyrophosphate molecule
Water HOH 967 B- No monodentate O
Water HOH 968 B- No monodentate O
Water HOH 969 B- No monodentate O




Right Arrow
product of MG 701 A
Download the coordinates file
Representative Structure
PDB code 1n24
MACiE Metal Type
(Identity)
magnesium
(MG701A)
PDB Metal Type (Identity) magnesium
(MG701A)
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 ASP 351 AASP 351 A No monodentate OD1
Amino Acid Residue ASP 355 AASP 355 A No monodentate OD2
Reactive Species BP2 801 A- No monodentate O5
Note: It is a product analogue
Water HOH 883 A- No monodentate O
Water HOH 884 A- No monodentate O
Water HOH 885 A- No monodentate O


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