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4MO 5004 x

Metal-MACiE entry for 4MO 5004 x

The enzyme is an hetero dimer with a reduced molybdenum bis(molybdopterin) center (L2Mo=O) and a [3Fe-4S] cluster in the larger subunit and a [2Fe-2S] Rieske cluster in the smaller subunit. The molybdenum is directly involved in the reaction (substrate binding and redox center) (PMID14769044).


Metal in MACiE Physiological Metal Site Type
molybdenum molybdenum molybdopterin

Resting State

nativeState of 4MO 5004 x
Download the coordinates file
Representative Structure
PDB code 1g8k
MACiE Metal Type
(Identity)
molybdenum
(4MO5004x)
PDB Metal Type (Identity) molybdenum
(MO5004_)
Oxidation State 6
Coordination Geometry
(Number of ligands)
octahedral
(6)

In this structure molybdenum is reduced (IV). The coordination geometry of molybdenum in the structure is square pyramidal with only an oxo group in the first sphere, but molybdenum (VI) is supposed to bind two oxo groups, probably in an octahedral geometry.


First Coordination Sphere

Ligand Type Ligand (PDB) Ligand (MACiE) Catalytic Binding Mode Contacting Atoms
Cofactor MGD 5001 - No bidentate S12,S13
Cofactor MGD 5002 - No bidentate S12,S13
Cofactor OXO 5003 - No monodentate O
Note: It is an oxigen atom.

Step 01

Metal Functions

Two Electron Acceptor. Note: The electron are provided by substrate.

Substrate Binding

Structural Information


MACiE Metal Type
(Identity)
molybdenum
(4MO5004x)
Oxidation State 6
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)
molybdenum
(4MO5004x)
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 02

Metal Functions

Substrate Binding

Structural Information


MACiE Metal Type
(Identity)
molybdenum
(4MO5004x)
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)
molybdenum
(4MO5004x)
Oxidation State 4
Coordination Geometry
(Number of ligands)
squarePyramidal
(5)

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. Note: It binds a water molecule.

Activator. Note: The free water in the Mo(IV) state, is bound and bacome an unprotonated oxo group in the Mo(VI) state.

Increase Acidity. Note: It increases the acidity of a water molecule

Structural Information


MACiE Metal Type
(Identity)
molybdenum
(4MO5004x)
Oxidation State 4
Coordination Geometry
(Number of ligands)
squarePyramidal
(5)

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)
molybdenum
(4MO5004x)
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 04

Metal Functions

Activator. Note: The free water in the Mo(IV) state, is bound and bacome an unprotonated oxo group in the Mo(VI)

One Electron Donor. Note: The electron is provided to [Fe3S4] iron-sulfur cluster (FS3_5005)

Increase Acidity. Note: It increases the acidity of a water molecule

Substrate Binding

Structural Information


MACiE Metal Type
(Identity)
molybdenum
(4MO5004x)
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)
molybdenum
(4MO5004x)
Oxidation State 5
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

One Electron Donor. Note: The electron is provided to [Fe3S4] iron-sulfur cluster (FS3_5005)

Structural Information


MACiE Metal Type
(Identity)
molybdenum
(4MO5004x)
Oxidation State 5
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)
molybdenum
(4MO5004x)
Oxidation State 6
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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