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 ↗

Promising Reasonable quality metrics. Warrants further investigation.

✓ Excellent LE (-0.926 kcal/mol/HA) ✓ Good fit quality (FQ -8.17) ✗ Moderate strain (8.5 kcal/mol) ✗ Geometry warnings ℹ SASA not computed

Score

-21.288

kcal/mol

-0.926

kcal/mol/HA

Fit Quality

-8.17

FQ (Leeson)

HAC

heavy atoms

527

LogP

4.95

cLogP

Strain ΔE

8.5 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

Interaction summary

Collapsible panels

H-bonds 1 Hydrophobic 24 π–π 3 Clashes 20 Severe clashes 1

Final rank	7.656774975539369	Score	-21.2885
Inter norm	-0.942703	Intra norm	0.0171174
Top1000	no	Excluded	yes
Contacts	18	H-bonds	1
Artifact reason	excluded; geometry warning; 6 clashes; 1 protein clash
Residues	A:ALA34;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:THR86;A:TYR166;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	17	Native recall	0.81
Jaccard	0.77	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

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	RMSD	Excluded
3041	2.418745804294712	-1.27432	-28.4336	5	19	0	0.00	-	no	Open
3255	2.4213782605384724	-1.20535	-27.015	3	18	1	0.05	-	no	Open
3042	2.6886255203906146	-1.32626	-30.5157	5	19	0	0.00	-	no	Open
3256	3.0772601520997505	-1.20432	-23.5412	1	18	1	0.05	-	no	Open
1847	6.3278769385984734	-1.01085	-19.596	1	19	17	0.81	-	no	Open
1848	7.656774975539369	-0.942703	-21.2885	1	18	17	0.81	-	yes	Current

Molecular metrics

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

✓ Metrics available

Scoring & efficiency

Docking score -21.288kcal/mol

Ligand efficiency (LE) -0.9256kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -8.169

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

Heavy atom count 23HA

Physicochemical properties

Molecular weight 527.1Da

Lipinski: ≤ 500 Da

LogP (cLogP) 4.95

Lipinski: ≤ 5

Rotatable bonds 3

Conformational strain (MMFF94s)

Strain energy (ΔE) 8.55kcal/mol

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

Docked FF energy 52.87kcal/mol

Minimised FF energy 44.32kcal/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.

OHD_ACDS_27