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CUB 3921 x

Metal-MACiE entry for CUB 3921 x

The enzyme contains a dinuclear heterometal [CuSMo(=O)OH] cluster to perform the catalytic reaction. Both, molybdenium and copper are directly involved in the reaction (PMID12475995). Other CO-dehydrogenases, identified in anaerobes, employ Ni as a member of a Fe4S4 cluster as a catalytically active site (PMID15971074).


Metal in MACiE Physiological Metal Site Type
copper copper dinuclear

Resting State

nativeState of CUB 3921 x
Download the coordinates file
Representative Structure
PDB code 1n5w
MACiE Metal Type
(Identity)
copper
(CUB3921x)
PDB Metal Type (Identity) copper
(CU39210)
Oxidation State 1
Coordination Geometry
(Number of ligands)
trigonalPlanar
(3)

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


First Coordination Sphere

Ligand Type Ligand (PDB) Ligand (MACiE) Catalytic Binding Mode Contacting Atoms
Amino Acid Residue CYS 388 BCYS 388 B Yes monodentate SG
Note: Cys388 is involved in electrostatic stabilization.
Cofactor CUM 3921 CUM 3921 No monodentate S
Water HOH 1286 HOH 1286 No monodentate O

Step 01

Metal Functions

Substrate Binding

Structural Information


MACiE Metal Type
(Identity)
copper
(CUB3921x)
Oxidation State 1
Coordination Geometry
(Number of ligands)
unknownGeometry
(4)

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)
copper
(CUB3921x)
Oxidation State 1
Coordination Geometry
(Number of ligands)
unknownGeometry
(4)

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)
copper
(CUB3921x)
Oxidation State 1
Coordination Geometry
(Number of ligands)
unknownGeometry
(4)

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)
copper
(CUB3921x)
Oxidation State 1
Coordination Geometry
(Number of ligands)
unknownGeometry
(4)

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

Structural Information


MACiE Metal Type
(Identity)
copper
(CUB3921x)
Oxidation State 1
Coordination Geometry
(Number of ligands)
unknownGeometry
(4)

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)
copper
(CUB3921x)
Oxidation State 1
Coordination Geometry
(Number of ligands)
trigonalPlanar
(3)

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

Substrate Binding

Structural Information


MACiE Metal Type
(Identity)
copper
(CUB3921x)
Oxidation State 1
Coordination Geometry
(Number of ligands)
trigonalPlanar
(3)

At this stage, copper(I) changes its coordination sphere.

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)
copper
(CUB3921x)
Oxidation State 1
Coordination Geometry
(Number of ligands)
trigonalPlanar
(3)

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

Activator

Substrate Binding

Structural Information


MACiE Metal Type
(Identity)
copper
(CUB3921x)
Oxidation State 1
Coordination Geometry
(Number of ligands)
trigonalPlanar
(3)

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)
copper
(CUB3921x)
Oxidation State 1
Coordination Geometry
(Number of ligands)
trigonalPlanar
(3)

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

This metal is not active in this step.

Structural Information


MACiE Metal Type
(Identity)
copper
(CUB3921x)
Oxidation State 1
Coordination Geometry
(Number of ligands)
trigonalPlanar
(3)

This is an inferred step.

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)
copper
(CUB3921x)
Oxidation State 1
Coordination Geometry
(Number of ligands)
trigonalPlanar
(3)

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

This metal is not active in this step.

Structural Information


MACiE Metal Type
(Identity)
copper
(CUB3921x)
Oxidation State 1
Coordination Geometry
(Number of ligands)
trigonalPlanar
(3)

This is an inferred step.

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)
copper
(CUB3921x)
Oxidation State 1
Coordination Geometry
(Number of ligands)
tetrahedral
(3)

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

This metal is not active in this step.

Structural Information


MACiE Metal Type
(Identity)
copper
(CUB3921x)
Oxidation State 1
Coordination Geometry
(Number of ligands)
trigonalPlanar
(3)

This is an inferred step.

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)
copper
(CUB3921x)
Oxidation State 1
Coordination Geometry
(Number of ligands)
trigonalPlanar
(3)

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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