Docking pose detail

py3Dmol interaction viewer

Left: interactive complex viewer. Right: clickable PLIP-like interaction summary. Clicking an interaction thickens and highlights it in the 3D view.

Strict H-bonds Permissive H-bonds

Molecular report

Full metrics ↗

Reject Multiple quality flags — this pose should be deprioritised or discarded.

✓ Excellent LE (-0.888 kcal/mol/HA) ✓ Good fit quality (FQ -7.84) ✗ Very high strain energy (21.8 kcal/mol) ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-20.430

kcal/mol

-0.888

kcal/mol/HA

Fit Quality

-7.84

FQ (Leeson)

HAC

heavy atoms

310

LogP

2.40

cLogP

Strain ΔE

21.8 kcal/mol

SASA buried

computing…

Interaction summary

Collapsible panels

H-bonds 2 Hydrophobic 24 π–π 1 Clashes 8 Severe clashes 0

Final rank	3.403605483425255	Score	-20.4299
Inter norm	-0.878717	Intra norm	-0.00953775
Top1000	no	Excluded	no
Contacts	14	H-bonds	2
Artifact reason	geometry warning; 5 clashes; 8 protein contact clashes; moderate strain Δ 19.4
Residues	B:ALA209;B:ALA67;B:ALA90;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88

Protein summary

489 residues

Protein target	T15	Atoms	7420
Residues	489	Chains	1
Residue summary	VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:204

Native ligand reference

★ reference

Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.

Name	9IFF	Contacts	13
Pose	Open native pose	H-bonds	0
IFP residues	B:ALA209; B:ARG74; B:ASN208; B:GLY214; B:GLY215; B:GLY85; B:LEU73; B:LYS211; B:MET70; B:PHE83; B:PRO212; B:PRO213; B:VAL88
Current overlap	7	Native recall	0.54
Jaccard	0.35	RMSD	-
H-bond strict	0	Strict recall	-
H-bond same residue+role	0	Role recall	-
H-bond same residue	0	Residue recall	-

Hydrogen bonds

Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

π–π interactions

Native π–π recall is disabled because no explicit native π–π reference was stored.

Hydrophobic contacts

Clashes

All stored poses for this docking hit

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB role recall	RMSD	Excluded
521	1.9287888124748045	-1.06042	-22.8779	4	16	0	0.00	-	-	no	Open
620	3.403605483425255	-0.878717	-20.4299	2	14	7	0.54	-	-	no	Current
621	2.924928916305234	-1.04822	-24.1621	5	13	7	0.54	-	-	yes	Open
522	4.030919152156845	-0.958982	-20.6144	3	17	0	0.00	-	-	yes	Open

Molecular metrics

FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.

✓ Metrics available

Scoring & efficiency

Docking score -20.430kcal/mol

Ligand efficiency (LE) -0.8883kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -7.840

LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe

Heavy atom count 23HA

Physicochemical properties

Molecular weight 310.4Da

Lipinski: ≤ 500 Da

LogP (cLogP) 2.40

Lipinski: ≤ 5

Rotatable bonds 3

Conformational strain (MMFF94s)

Strain energy (ΔE) 21.77kcal/mol

< 5 good · 5–10 marginal · > 10 problematic

Docked FF energy 63.27kcal/mol

Minimised FF energy 41.50kcal/mol

SASA & burial (FreeSASA)

not yet run

SASA has not been computed yet for this pose. It will be calculated automatically the next time this pose is loaded if a receptor PDB path is stored.

KB_Leish_102