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 (-1.367 kcal/mol/HA) ✓ Good fit quality (FQ -11.87) ✓ Strong H-bond network (6 bonds) ✗ Very high strain energy (22.9 kcal/mol) ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-30.085

kcal/mol

-1.367

kcal/mol/HA

Fit Quality

-11.87

FQ (Leeson)

HAC

heavy atoms

341

LogP

1.26

cLogP

Strain ΔE

22.9 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, protein contact clashes, strain 22.9 kcal/mol

Interaction summary

Collapsible panels

H-bonds 6 Hydrophobic 21 π–π 2 Clashes 5 Severe clashes 0

Final rank	3.1349704121308157	Score	-30.0855
Inter norm	-1.36833	Intra norm	0.000809678
Top1000	no	Excluded	no
Contacts	14	H-bonds	6
Artifact reason	geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 30.9
Residues	A:ALA32;A:ARG48;A:ASP52;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49

Protein summary

225 residues

Protein target	T03	Atoms	3428
Residues	225	Chains	2
Residue summary	LEU:380; ARG:360; VAL:272; LYS:264; ALA:240; GLU:240; PRO:224; PHE:180; THR:154; ILE:152; SER:132; TYR:126; GLN:119; ASN:98; GLY:84; NDP:74

Native ligand reference

★ reference

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

Name	3CL9	Contacts	20
Pose	Open native pose	H-bonds	9
IFP residues	A:ALA32; A:ARG97; A:ASP52; A:ILE45; A:LEU94; A:LYS57; A:MET53; A:NDP301; A:PHE56; A:PHE91; A:PRO88; A:SER86; A:THR180; A:THR54; A:THR83; A:TYR162; A:VAL156; A:VAL30; A:VAL31; A:VAL87
Current overlap	11	Native recall	0.55
Jaccard	0.48	RMSD	-
H-bond strict	2	Strict recall	0.29
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
2957	3.0026387066683546	-1.06643	-24.5909	8	16	0	0.00	0.00	-	no	Open
2309	3.1349704121308157	-1.36833	-30.0855	6	14	11	0.55	0.40	-	no	Current
2954	3.6770855901196287	-1.28494	-28.9186	9	16	0	0.00	0.00	-	no	Open
2955	3.724083374720035	-1.28295	-28.8306	10	16	0	0.00	0.00	-	no	Open
2958	4.011322117206957	-1.02211	-22.6952	9	16	0	0.00	0.00	-	no	Open
1691	5.200730325618455	-0.789162	-18.104	6	8	0	0.00	0.00	-	no	Open
2956	7.482632447158029	-1.03083	-22.4961	9	14	0	0.00	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 -30.085kcal/mol

Ligand efficiency (LE) -1.3675kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -11.873

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

Heavy atom count 22HA

Physicochemical properties

Molecular weight 341.4Da

Lipinski: ≤ 500 Da

LogP (cLogP) 1.26

Lipinski: ≤ 5

Rotatable bonds 5

Conformational strain (MMFF94s)

Strain energy (ΔE) 22.89kcal/mol

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

Docked FF energy -26.25kcal/mol

Minimised FF energy -49.14kcal/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-TY0953