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HEM 417 A

Metal-MACiE entry for HEM 417 A

The iron bound to haem is directly involved in the catalytic reaction as a redox center (PMID15238007).


Metal in MACiE Physiological Metal Site Type
iron iron haem

Resting State

nativeState of HEM 417 A
Download the coordinates file
Representative Structure
PDB code 1phc
MACiE Metal Type
(Identity)
iron
(HEM417A)
PDB Metal Type (Identity) iron
(FE417_)
Oxidation State 3
Coordination Geometry
(Number of ligands)
octahedral
(6)

In this structure haem binds a ferrous ion.


First Coordination Sphere

Ligand Type Ligand (PDB) Ligand (MACiE) Catalytic Binding Mode Contacting Atoms
Amino Acid Residue CYS 357 CYS 357 A Yes monodentate SG
Note: Cys357 is involved in electrostatic stabilization.
Cofactor HEM 417 - No tetradentate NA,NB,NC,ND
Water HOH 801 - No monodentate O

Step 01

Metal Functions

One Electron Acceptor. Note: The electron is provided by an external donor (putidaredoxin).

Structural Information


reagent of HEM 417 A
Download the coordinates file
Representative Structure
PDB code 1dz4
MACiE Metal Type
(Identity)
iron
(HEM417A)
PDB Metal Type (Identity) iron
(FE417A)
Oxidation State 3
Coordination Geometry
(Number of ligands)
squarePyramidal
(5)

First Coordination Sphere


Ligand Type Ligand (PDB) Ligand (MACiE) Catalytic Binding Mode Contacting Atoms
Amino Acid Residue CYS 357 ACYS 357 A Yes monodentate SG
Note: Cys357 is involved in electrostatic stabilization.
Cofactor HEM 417 A- No tetradentate NA,NB,NC,ND




Right Arrow
product of HEM 417 A
Download the coordinates file
Representative Structure
PDB code 1dz6
MACiE Metal Type
(Identity)
iron
(HEM417A)
PDB Metal Type (Identity) iron
(FE417A)
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 CYS 357 ACYS 357 A Yes monodentate SG
Note: Cys357 is involved in electrostatic stabilization.
Cofactor HEM 417 A- No tetradentate NA,NB,NC,ND

Step 02

Metal Functions

Substrate Binding

One Electron Donor. Note: The electron is provided to substrate (dioxygen).

Activator. Note: it activates dioxygen

Structural Information


MACiE Metal Type
(Identity)
iron
(HEM417A)
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 HEM 417 A
Download the coordinates file
Representative Structure
PDB code 1dz8
MACiE Metal Type
(Identity)
iron
(HEM417A)
PDB Metal Type (Identity) iron
(FE417A)
Oxidation State 3
Coordination Geometry
(Number of ligands)
octahedral
(6)

First Coordination Sphere

Ligand Type Ligand (PDB) Ligand (MACiE) Catalytic Binding Mode Contacting Atoms
Amino Acid Residue CYS 357 ACYS 357 A Yes monodentate SG
Note: Cys357 is involved in electrostatic stabilization.
Cofactor HEM 417 A- No tetradentate NA,NB,NC,ND
Reactive Species O2 418 A- No monodentate O1

Step 03

Metal Functions

Substrate Binding

Electron Relay

One Electron Acceptor. Note: The electron is provided by an external donor (putidaredoxin).

One Electron Donor. Note: The electron is provided to the substrate.

Structural Information


reagent of HEM 417 A
Download the coordinates file
Representative Structure
PDB code 1dz8
MACiE Metal Type
(Identity)
iron
(HEM417A)
PDB Metal Type (Identity) iron
(FE417A)
Oxidation State 3
Coordination Geometry
(Number of ligands)
octahedral
(6)

First Coordination Sphere


Ligand Type Ligand (PDB) Ligand (MACiE) Catalytic Binding Mode Contacting Atoms
Amino Acid Residue CYS 357 ACYS 357 A Yes monodentate SG
Note: Cys357 is involved in electrostatic stabilization.
Cofactor HEM 417 A- No tetradentate NA,NB,NC,ND
Reactive Species O2 418 A- No monodentate O1




Right Arrow
MACiE Metal Type
(Identity)
iron
(HEM417A)
Oxidation State 3
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

One Electron Donor. Note: The electron is provided to the substrate.

Structural Information


MACiE Metal Type
(Identity)
iron
(HEM417A)
Oxidation State 3
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)
iron
(HEM417A)
Oxidation State 4
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

Substrate Binding

Structural Information


MACiE Metal Type
(Identity)
iron
(HEM417A)
Oxidation State 4
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)
iron
(HEM417A)
Oxidation State 4
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 06

Metal Functions

One Electron Acceptor. Note: The electron is provided by the substrate.

Substrate Binding

Structural Information


MACiE Metal Type
(Identity)
iron
(HEM417A)
Oxidation State 4
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 HEM 417 A
Download the coordinates file
Representative Structure
PDB code 1noo
MACiE Metal Type
(Identity)
iron
(HEM417A)
PDB Metal Type (Identity) iron
(FE417_)
Oxidation State 3
Coordination Geometry
(Number of ligands)
octahedral
(6)

First Coordination Sphere

Ligand Type Ligand (PDB) Ligand (MACiE) Catalytic Binding Mode Contacting Atoms
Amino Acid Residue CYS 357 CYS 357 A Yes monodentate SG
Note: Cys357 is involved in electrostatic stabilization.
Cofactor HEM 417 - No tetradentate NA,NB,NC,ND
Reactive Species CAH 422 - No monodentate O5


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