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FE 452 A

Metal-MACiE entry for FE 452 A

This is a mononuclear iron bound by the alpha subunit of the (alpha-beta)3 oxygenase component.


Metal in MACiE Physiological Metal Site Type
iron iron mononuclear

Resting State

nativeState of FE 452 A
Download the coordinates file
Representative Structure
PDB code 1o7h
MACiE Metal Type
(Identity)
iron
(FE452A)
PDB Metal Type (Identity) iron
(FE1451A)
Oxidation State 2
Coordination Geometry
(Number of ligands)
squarePyramidal
(5)

First Coordination Sphere

Ligand Type Ligand (PDB) Ligand (MACiE) Catalytic Binding Mode Contacting Atoms
Amino Acid Residue HIS 208 AHIS 208 A Yes monodentate NE2
Note: His208 is involved in electron relay.
Amino Acid Residue HIS 213 AHIS 213 A No monodentate NE2
Amino Acid Residue ASP 362 AASP 362 A No bidentate OD1,OD2
Water HOH 138 Z- No monodentate O

Step 01

Metal Functions

Not Present

Structural Information


reagent of FE 452 A
Download the coordinates file
Representative Structure
PDB code 1o7h
MACiE Metal Type
(Identity)
iron
(FE452A)
PDB Metal Type (Identity) iron
(FE1451A)
Oxidation State 2
Coordination Geometry
(Number of ligands)
squarePyramidal
(5)

The component which binds this metal does not partecipate to this reaction step. The coordination sphere of the metal ion remains the same as in the resting state.


First Coordination Sphere


Ligand Type Ligand (PDB) Ligand (MACiE) Catalytic Binding Mode Contacting Atoms
Amino Acid Residue HIS 208 AHIS 208 A Yes monodentate NE2
Note: His208 is involved in electron relay.
Amino Acid Residue HIS 213 AHIS 213 A No monodentate NE2
Amino Acid Residue ASP 362 AASP 362 A No bidentate OD1,OD2
Water HOH 138 Z- No monodentate O




Right Arrow
product of FE 452 A
Download the coordinates file
Representative Structure
PDB code 1o7h
MACiE Metal Type
(Identity)
iron
(FE452A)
PDB Metal Type (Identity) iron
(FE1451A)
Oxidation State 2
Coordination Geometry
(Number of ligands)
squarePyramidal
(5)

The component which binds this metal does not partecipate to this reaction step. The coordination sphere of the metal ion remains the same as in the resting state.


First Coordination Sphere

Ligand Type Ligand (PDB) Ligand (MACiE) Catalytic Binding Mode Contacting Atoms
Amino Acid Residue HIS 208 AHIS 208 A Yes monodentate NE2
Note: His208 is involved in electron relay.
Amino Acid Residue HIS 213 AHIS 213 A No monodentate NE2
Amino Acid Residue ASP 362 AASP 362 A No bidentate OD1,OD2
Water HOH 138 Z- No monodentate O

Step 02

Metal Functions

This metal is not active in this step.

Structural Information


reagent of FE 452 A
Download the coordinates file
Representative Structure
PDB code 1o7h
MACiE Metal Type
(Identity)
iron
(FE452A)
PDB Metal Type (Identity) iron
(FE1451A)
Oxidation State 2
Coordination Geometry
(Number of ligands)
squarePyramidal
(5)

In this step an electron is tranferred from the flavo-reductase component to the (alpha-beta)3 oxygenase component (which binds this metal ion).


First Coordination Sphere


Ligand Type Ligand (PDB) Ligand (MACiE) Catalytic Binding Mode Contacting Atoms
Amino Acid Residue HIS 208 AHIS 208 A Yes monodentate NE2
Note: His208 is involved in electron relay.
Amino Acid Residue HIS 213 AHIS 213 A No monodentate NE2
Amino Acid Residue ASP 362 AASP 362 A No bidentate OD1,OD2
Water HOH 138 Z- monodentate O




Right Arrow
product of FE 452 A
Download the coordinates file
Representative Structure
PDB code 1o7w
MACiE Metal Type
(Identity)
iron
(FE452A)
PDB Metal Type (Identity) iron
(FE1453A)
Oxidation State 2
Coordination Geometry
(Number of ligands)
squarePyramidal
(5)

First Coordination Sphere

Ligand Type Ligand (PDB) Ligand (MACiE) Catalytic Binding Mode Contacting Atoms
Amino Acid Residue HIS 208 AHIS 208 A Yes monodentate NE2
Note: His208 is involved in electron relay.
Amino Acid Residue HIS 213 AHIS 213 A No monodentate NE2
Amino Acid Residue ASP 362 AASP 362 A No bidentate OD1,OD2
Water HOH 144 Z- No monodentate O

Step 03

Metal Functions

One Electron Donor. Note: The electron is used to reduce substrate.

Substrate Binding

Activator. Note: It activates the substrate donating an electron

Structural Information


reagent of FE 452 A
Download the coordinates file
Representative Structure
PDB code 1o7n
MACiE Metal Type
(Identity)
iron
(FE452A)
PDB Metal Type (Identity) iron
(FE1456A)
Oxidation State 2
Coordination Geometry
(Number of ligands)
trigonalBipyramidal
(6)

First Coordination Sphere


Ligand Type Ligand (PDB) Ligand (MACiE) Catalytic Binding Mode Contacting Atoms
Amino Acid Residue HIS 208 AHIS 208 A Yes monodentate NE2
Note: His208 is involved in electron relay
Amino Acid Residue HIS 213 AHIS 213 A No monodentate NE2
Amino Acid Residue ASP 362 AASP 362 A No bidentate OD1,OD2
Reactive Species OXY 1453 A- No bidentate O1,O2




Right Arrow
MACiE Metal Type
(Identity)
iron
(FE452A)
Oxidation State 3
Coordination Geometry
(Number of ligands)
trigonalBipyramidal
(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

Activator. Note: It activates substrate.

Structural Information


MACiE Metal Type
(Identity)
iron
(FE452A)
Oxidation State 3
Coordination Geometry
(Number of ligands)
trigonalBipyramidal
(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)
iron
(FE452A)
Oxidation State 3
Coordination Geometry
(Number of ligands)
trigonalBipyramidal
(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

Substrate Binding

Structural Information


MACiE Metal Type
(Identity)
iron
(FE452A)
Oxidation State 3
Coordination Geometry
(Number of ligands)
trigonalBipyramidal
(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)
iron
(FE452A)
Oxidation State 3
Coordination Geometry
(Number of ligands)
trigonalBipyramidal
(6)

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


Step 06

Metal Functions

Substrate Binding

Structural Information


MACiE Metal Type
(Identity)
iron
(FE452A)
Oxidation State 3
Coordination Geometry
(Number of ligands)
trigonalBipyramidal
(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)
iron
(FE452A)
Oxidation State 3
Coordination Geometry
(Number of ligands)
trigonalBipyramidal
(6)

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


Step 07

Metal Functions

Substrate Binding

Structural Information


MACiE Metal Type
(Identity)
iron
(FE452A)
Oxidation State 3
Coordination Geometry
(Number of ligands)
trigonalBipyramidal
(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)
iron
(FE452A)
Oxidation State 2
Coordination Geometry
(Number of ligands)
trigonalBipyramidal
(6)

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


Step 08

Metal Functions

Substrate Binding

One Electron Acceptor. Note: The electron is provided by the Rieske-type iron sulfur cluster of the (alpha-beta)3 oxygenase component.

Structural Information


reagent of FE 452 A
Download the coordinates file
Representative Structure
PDB code 1o7p
MACiE Metal Type
(Identity)
iron
(FE452A)
PDB Metal Type (Identity) iron
(FE1453A)
Oxidation State 3
Coordination Geometry
(Number of ligands)
trigonalBipyramidal
(6)

First Coordination Sphere


Ligand Type Ligand (PDB) Ligand (MACiE) Catalytic Binding Mode Contacting Atoms
Amino Acid Residue HIS 208 AHIS 208 A Yes monodentate NE2
Note: His208 is involved in electron relay.
Amino Acid Residue HIS 213 AHIS 213 A No monodentate NE2
Amino Acid Residue ASP 362 AASP 362 A No bidentate OD1,OD2
Reactive Species NDH 1450 A- No bidentate OH1,OH2




Right Arrow
MACiE Metal Type
(Identity)
iron
(FE452A)
Oxidation State 2
Coordination Geometry
(Number of ligands)
trigonalBipyramidal
(6)

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


Step 09

Metal Functions

Substrate Binding

Structural Information


MACiE Metal Type
(Identity)
iron
(FE452A)
Oxidation State 2
Coordination Geometry
(Number of ligands)
trigonalBipyramidal
(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)
iron
(FE452A)
Oxidation State 2
Coordination Geometry
(Number of ligands)
trigonalBipyramidal
(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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