see the legen of DS visualiser

It is really interesting question. If the visualization is correct, the interaction in first image is ionic interaction and electrostatic interaction in second image.

Dear Nikhil Maroli, DS visualizer considered it as a covalent bond !

Dear Nayim Sepay , if you read the attached paper, he considered Zn-ligand as a coordination bond. for me this is partly true, the bond will almost be a mixture of ionic bond and coordination. the coordination will be from the oxygen pair to the vacant case of the Zn2 + ion. your opinion !

In my opinion, it is the donation of negative charge of oxygen to Zn 2+..

Thank you dear Nayim Sepay for your explanation

It is really interesting question. If the visualization is correct, the interaction in first image is ionic interaction and electrostatic interaction in second imagine

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Yassine Aimene

 4.02Université 8 mai 1945 - Guelma

What is the nature of the intermolecular interaction Zn-O ?

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Asked January 11

Dear All

I performed docking calculations by Autodock4.2 of certain molecules against a metalloenzyme (Zn2 + is its active site). Then I converted the mean pose (ligand in the active site of the proteine, togather) to a pdb file, and after that I visualized it by Discovery Studio. The Discovery software gave 2 types of interactions (for 2 different ligands ) between the ligands and the active site (Zn2 +):

The first (see image1) in the form of coordination bond (Zn-O) and the second in the form of a weak metal-acceptor (Zn...O) interaction (image2). The first case is best in energy and Ki compared to the second one.

For the first case, I read a recent article (see link) which got a similar results but it didn't explain the nature of the Zn-ligand bond. The second case will certainly be a partial interaction of Zn2+ with negative lone pair of oxygen.

My question how to interpret (or what is the nature of) the intermolecular interaction Zn-O in image1?

Thnk You

https://www.sciencedirect.com/science/article/pii/S1093326320304861#fig2

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Catalytic Domain

Bonds

Metalloenzymes

Intermolecular Interactions

Ligand

Docking Studies

Discovery Studio

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Nikhil Maroli added an answer

January 12

see the legen of DS visualiser

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Nayim Sepay added an answer

January 12

It is really interesting question. If the visualization is correct, the interaction in first image is ionic interaction and electrostatic interaction in second image.

… Read more

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Yassine Aimene added an answer

January 12

Dear Nikhil Maroli, DS visualizer considered it as a covalent bond !

… Read more

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Yassine Aimene added an answer

January 12

Dear Nayim Sepay , if you read the attached paper, he considered Zn-ligand as a coordination bond. for me this is partly true, the bond will almost be a mixture of ionic bond and coordination. the coordination will

… Read more

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Nayim Sepay added an answer

January 12

In my opinion, it is the donation of negative charge of oxygen to Zn 2+..

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