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 (-0.820 kcal/mol/HA) ✓ Good fit quality (FQ -7.99) ✗ Very high strain energy (20.5 kcal/mol) ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-25.424

kcal/mol

-0.820

kcal/mol/HA

Fit Quality

-7.99

FQ (Leeson)

HAC

heavy atoms

442

LogP

2.40

cLogP

Strain ΔE

20.5 kcal/mol

SASA buried

computing…

Interaction summary

Collapsible panels

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

Final rank	3.2590964301334737	Score	-25.4239
Inter norm	-0.835204	Intra norm	0.0150789
Top1000	no	Excluded	no
Contacts	17	H-bonds	2
Artifact reason	geometry warning; 15 clashes; 2 protein contact clashes; moderate strain Δ 18.0
Residues	A:ALA10;A:ARG29;A:ASN65;A:ILE61;A:ILE8;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9

Protein summary

200 residues

Protein target	T02	Atoms	3128
Residues	200	Chains	2
Residue summary	LYS:374; LEU:361; GLU:240; VAL:224; ARG:192; PHE:180; ILE:171; PRO:168; ASN:140; SER:132; TYR:126; GLN:119; ASP:108; MET:102; THR:98; GLY:91

Native ligand reference

★ reference

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

Name	5SD8	Contacts	21
Pose	Open native pose	H-bonds	5
IFP residues	A:ALA10; A:ASN65; A:ASP22; A:GLN36; A:GLU31; A:GLY117; A:GLY21; A:ILE61; A:ILE8; A:LEU23; A:LEU68; A:NAP201; A:PHE32; A:PHE35; A:PRO62; A:SER60; A:THR137; A:THR57; A:TYR122; A:VAL116; A:VAL9
Current overlap	14	Native recall	0.67
Jaccard	0.58	RMSD	-
H-bond strict	2	Strict recall	0.40
H-bond same residue+role	2	Role recall	0.40
H-bond same residue	2	Residue recall	0.40

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
2942	3.2590964301334737	-0.835204	-25.4239	2	17	14	0.67	0.40	-	no	Current
1593	4.360878945298592	-1.02776	-29.0756	4	22	0	0.00	0.00	-	no	Open
2941	7.741663706372927	-0.696489	-21.0042	0	21	17	0.81	0.00	-	yes	Open
2940	10.608987998617472	-0.815905	-26.6986	4	17	14	0.67	0.20	-	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 -25.424kcal/mol

Ligand efficiency (LE) -0.8201kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -7.990

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

Heavy atom count 31HA

Physicochemical properties

Molecular weight 441.5Da

Lipinski: ≤ 500 Da

LogP (cLogP) 2.40

Lipinski: ≤ 5

Rotatable bonds 5

Conformational strain (MMFF94s)

Strain energy (ΔE) 20.51kcal/mol

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

Docked FF energy 74.28kcal/mol

Minimised FF energy 53.77kcal/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.

Z32749009