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ZN 301 x

Metal-MACiE entry for ZN 301 x

The identity of all three metal ions in the trinuclear site could be a combination of Zn2+ and Mn2+ (PMID1720775), although Mn2+ is not needed for the activity (PMID99385796). All these three metals are directly involved in the catalysis (they bind substrate, activate a water molecule and stabilize the negative charge of the transition state).


Metal in MACiE Physiological Metal Site Type
zinc zinc/manganese trinuclear

Resting State

nativeState of ZN 301 x
Download the coordinates file
Representative Structure
PDB code 1qtw
MACiE Metal Type
(Identity)
zinc
(ZN301x)
PDB Metal Type (Identity) zinc
(ZN301_)
Oxidation State 2
Coordination Geometry
(Number of ligands)
tetrahedral
(4)

First Coordination Sphere

Ligand Type Ligand (PDB) Ligand (MACiE) Catalytic Binding Mode Contacting Atoms
Amino Acid Residue HIS 69 AHIS 69 A No monodentate NE2
Amino Acid Residue HIS 109 AHIS 109 A No monodentate NE2
Amino Acid Residue GLU 145 AGLU 145 A No monodentate OE2
Water HOH 1001 - No monodentate O

Step 01

Metal Functions

Electrostatic Stabiliser

Increase Nucleophilicity. Note: It increases nucleophilicity of the water molecule which bridges ZN_301 and ZN_303..

Activator. Note: It activates the water molecule which bridges ZN_301 and ZN_303.

Substrate Binding

Activator. Note: It polarizes P-O bonds

Increase Electrophilicity. Note: It increases the electrophilicity of the substrate

Structural Information


MACiE Metal Type
(Identity)
zinc
(ZN301x)
Oxidation State 2
Coordination Geometry
(Number of ligands)
unknownGeometry
(5)

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 ZN 301 x
Download the coordinates file
Representative Structure
PDB code 1qum
MACiE Metal Type
(Identity)
zinc
(ZN301x)
PDB Metal Type (Identity) zinc
(ZN301_)
Oxidation State 2
Coordination Geometry
(Number of ligands)
unknownGeometry
(5)

First Coordination Sphere

Ligand Type Ligand (PDB) Ligand (MACiE) Catalytic Binding Mode Contacting Atoms
Amino Acid Residue HIS 69 AHIS 69 A No monodentate NE2
Amino Acid Residue HIS 109 AHIS 109 A No monodentate NE2
Amino Acid Residue GLU 145 AGLU 145 A No monodentate OE1
Reactive Species 3DR 907 C- No bidentate O1P,O2P

Step 02

Metal Functions

Structural Information


MACiE Metal Type
(Identity)
zinc
(ZN301x)
Oxidation State
Coordination Geometry
(Number of ligands)

()




Right Arrow
MACiE Metal Type
(Identity)
zinc
(ZN301x)
Oxidation State
Coordination Geometry
(Number of ligands)

()


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