Conversational Docking Assistant

Pitchworks CDA

Pose Selector

Interaction Types

Hydrogen Bonds Hydrophobic Salt Bridges Pi-Pi Stacking

[14:03] Session started.

[14:05] Protein uploaded: 1a2b_receptor.pdb

[14:06] Ligand uploaded: ligand_candidate.sdf

[14:07] Docking simulation initiated...

[14:08] Simulation complete. 10 poses generated.

Protein File (.pdb/.mol2)

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Ligand File (.sdf/.mol/.pdbqt)

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Summary of Best Pose (Pose #3)

Binding Score: -9.1 kcal/mol

Key Interactions: Hydrogen bonds with HIS101 and π-π stacking with TYR89.

Interacting Residues: ASP234, TYR89, HIS101, SER112

Pose ID	Binding Score (kcal/mol)	Energy	Key Contacts
Pose #3	-9.1	-12.5	HIS101 (H-bond), TYR89 (π-π)
Pose #5	-8.7	-11.9	SER112 (H-bond), LEU45 (Hydrophobic)
Pose #1	-8.4	-11.2	GLN78 (H-bond), PHE67 (π-π)

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