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 (-0.935 kcal/mol/HA) ✓ Good fit quality (FQ -8.12) ✓ Strong H-bond network (12 bonds) ✗ Very high strain energy (56.6 kcal/mol) ✗ Geometry warnings ℹ SASA not computed

Score

-20.580

kcal/mol

-0.935

kcal/mol/HA

Fit Quality

-8.12

FQ (Leeson)

HAC

heavy atoms

327

LogP

-0.76

cLogP

Strain ΔE

56.6 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 56.6 kcal/mol

Interaction summary

Collapsible panels

H-bonds 12 Hydrophobic 19 π–π 2 Clashes 11 Severe clashes 2

Final rank	10.097741742529285	Score	-20.5804
Inter norm	-1.03006	Intra norm	0.0945929
Top1000	no	Excluded	yes
Contacts	18	H-bonds	12
Artifact reason	excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 62.8
Residues	A:ALA34;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:MET82;A:NDP301;A:PHE58;A:THR184;A:THR86;A:TRP49;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	5	Strict recall	1.00
H-bond same residue+role	4	Role recall	1.00
H-bond same residue	4	Residue recall	1.00

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	HB role recall	RMSD	Excluded
816	5.077260746315977	-1.41473	-30.6201	13	18	0	0.00	0.00	-	no	Open
817	6.125458002586524	-1.4222	-30.7212	13	16	0	0.00	0.00	-	no	Open
763	6.839915624917128	-0.922472	-20.4263	10	18	18	0.86	1.00	-	no	Open
815	5.336515471363695	-1.31868	-28.6508	10	15	0	0.00	0.00	-	yes	Open
762	6.678319232071779	-0.970355	-24.0957	5	16	16	0.76	0.25	-	yes	Open
764	10.097741742529285	-1.03006	-20.5804	12	18	17	0.81	1.00	-	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 -20.580kcal/mol

Ligand efficiency (LE) -0.9355kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -8.122

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

Heavy atom count 22HA

Physicochemical properties

Molecular weight 327.3Da

Lipinski: ≤ 500 Da

LogP (cLogP) -0.76

Lipinski: ≤ 5

Rotatable bonds 4

Conformational strain (MMFF94s)

Strain energy (ΔE) 56.55kcal/mol

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

Docked FF energy 34.71kcal/mol

Minimised FF energy -21.85kcal/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.

NMT-TY0543