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 ↗

Weak Marginal quality. Consider only alongside better-scoring alternatives.

✓ Excellent LE (-0.985 kcal/mol/HA) ✓ Good fit quality (FQ -9.30) ✓ Good H-bonds (3 bonds) ✗ High strain energy (17.5 kcal/mol) ✗ Geometry warnings ℹ SASA not computed

Score

-27.583

kcal/mol

-0.985

kcal/mol/HA

Fit Quality

-9.30

FQ (Leeson)

HAC

heavy atoms

430

LogP

3.57

cLogP

Strain ΔE

17.5 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 17.5 kcal/mol

Interaction summary

Collapsible panels

H-bonds 3 Hydrophobic 24 π–π 3 Clashes 11 Severe clashes 1

Final rank	6.274088056616942	Score	-27.5829
Inter norm	-0.90829	Intra norm	-0.119062
Top1000	no	Excluded	yes
Contacts	17	H-bonds	3
Artifact reason	excluded; geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 16.2
Residues	A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR86;A:TYR166;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	15	Native recall	0.71
Jaccard	0.65	RMSD	-
H-bond strict	1	Strict recall	0.20
H-bond same residue+role	1	Role recall	0.25
H-bond same residue	2	Residue recall	0.50

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
1359	4.628948355317511	-1.04791	-30.2735	11	20	0	0.00	0.00	-	no	Open
1360	4.859033344255138	-0.981904	-30.8599	14	18	0	0.00	0.00	-	no	Open
1440	5.167104602692397	-0.887017	-28.3726	3	16	1	0.05	0.00	-	no	Open
1069	5.925082305833672	-0.880453	-28.5381	4	17	15	0.71	0.25	-	no	Open
1068	6.274088056616942	-0.90829	-27.5829	3	17	15	0.71	0.25	-	yes	Current
1439	7.3813524997568365	-0.883556	-25.6508	3	16	1	0.05	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 -27.583kcal/mol

Ligand efficiency (LE) -0.9851kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -9.300

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

Heavy atom count 28HA

Physicochemical properties

Molecular weight 429.9Da

Lipinski: ≤ 500 Da

LogP (cLogP) 3.57

Lipinski: ≤ 5

Rotatable bonds 6

Conformational strain (MMFF94s)

Strain energy (ΔE) 17.49kcal/mol

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

Docked FF energy 58.83kcal/mol

Minimised FF energy 41.34kcal/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.

Z275025498