Docking pose detail

Molecular metrics status: done

Cached molecular metrics are available for this pose.

Metrics cached · SASA missing

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 (-0.633 kcal/mol/HA) ✓ Good fit quality (FQ -5.90) ✗ Very high strain energy (43.5 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ℹ SASA not computed

Score

-17.087

kcal/mol

-0.633

kcal/mol/HA

Fit Quality

-5.90

FQ (Leeson)

HAC

heavy atoms

432

LogP

1.75

cLogP

Strain ΔE

43.5 kcal/mol

SASA buried

computing…

Overall: Promising but geometrically suspicious

Binding evidence: strong

Native-like contacts: strong

Ligand efficiency: excellent

Geometry reliability: low

Reason: geometry warning, clashes, strain 43.5 kcal/mol

Interaction summary

Collapsible panels

H-bonds 0 Hydrophobic 24 π–π 1 Clashes 7 Severe clashes 3

Final rank	9.471409398950012	Score	-17.0871
Inter norm	-0.807063	Intra norm	0.15277
Top1000	no	Excluded	yes
Contacts	19	H-bonds	0
Artifact reason	excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 58.7
Residues	A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:THR86;A:TYR57;A:VAL32;A:VAL33

Protein summary

223 residues

Protein target	T06	Atoms	3452
Residues	223	Chains	1
Residue summary	ARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; NDP:74

Native ligand reference

★ reference

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

Name	8RHT	Contacts	21
Pose	Open native pose	H-bonds	6
IFP residues	A:ALA34; A:ASP54; A:HIS182; A:ILE160; A:ILE47; A:LEU90; A:LEU97; A:MET55; A:NDP301; A:PHE233; A:PHE58; A:PHE94; A:PRO91; A:SER89; A:THR184; A:THR86; A:TRP49; A:TYR166; A:TYR57; A:VAL32; A:VAL33
Current overlap	16	Native recall	0.76
Jaccard	0.67	RMSD	-
H-bond strict	0	Strict recall	0.00
H-bond same residue+role	0	Role recall	0.00
H-bond same residue	0	Residue recall	0.00

Hydrogen bonds

No hydrogen bonds detected for this pose.

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	RMSD	Excluded
1355	7.680758463125512	-0.864392	-19.2703	1	19	17	0.81	-	no	Open
1354	7.89321601076726	-0.78895	-19.345	1	16	15	0.71	-	no	Open
2150	7.954848824785141	-0.633687	-11.3521	5	16	0	0.00	-	no	Open
1353	9.471409398950012	-0.807063	-17.0871	0	19	16	0.76	-	yes	Current
1357	10.494653514314583	-0.747738	-20.7171	1	18	17	0.81	-	yes	Open
1358	10.877388560609564	-0.808933	-20.908	1	19	17	0.81	-	yes	Open
1356	10.996126263186346	-0.928176	-16.984	3	18	15	0.71	-	yes	Open
2151	11.018564348427828	-0.81832	-19.5128	8	13	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 -17.087kcal/mol

Ligand efficiency (LE) -0.6329kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -5.904

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

Heavy atom count 27HA

Physicochemical properties

Molecular weight 432.3Da

Lipinski: ≤ 500 Da

LogP (cLogP) 1.75

Lipinski: ≤ 5

Rotatable bonds 6

Conformational strain (MMFF94s)

Strain energy (ΔE) 43.49kcal/mol

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

Docked FF energy 48.84kcal/mol

Minimised FF energy 5.35kcal/mol

SASA & burial (FreeSASA)

not yet run

SASA has not been computed yet for this pose. Queue a background recompute to populate FreeSASA burial metrics without blocking the page.

Z68348244