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 (-0.590 kcal/mol/HA) ✓ Good fit quality (FQ -6.00) ✗ Very high strain energy (34.2 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-21.236

kcal/mol

-0.590

kcal/mol/HA

Fit Quality

-6.00

FQ (Leeson)

HAC

heavy atoms

489

LogP

1.10

cLogP

Strain ΔE

34.2 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 34.2 kcal/mol

Interaction summary

Collapsible panels

H-bonds 0 Hydrophobic 24 π–π 0 Clashes 6 Severe clashes 0

Final rank	5.880162500481681	Score	-21.2365
Inter norm	-0.598825	Intra norm	0.00892211
Top1000	no	Excluded	no
Contacts	16	H-bonds	0
Artifact reason	geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 34.4
Residues	A:ARG48;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR54;A:THR83;A:TRP47;A:VAL156;A:VAL87

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	13	Native recall	0.65
Jaccard	0.57	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

No π–π interactions detected for this pose.

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
1099	5.880162500481681	-0.598825	-21.2365	0	16	13	0.65	0.00	-	no	Current
1097	6.2999168472986256	-0.62523	-23.1724	1	18	14	0.70	0.00	-	no	Open
1095	6.463329768362662	-0.726168	-26.8095	2	20	18	0.90	0.20	-	no	Open
1093	56.06886698367545	-0.634917	-21.9387	0	17	15	0.75	0.00	-	yes	Open
1096	56.41975818951318	-0.614164	-24.4448	0	17	13	0.65	0.00	-	yes	Open
1100	56.54576605249137	-0.663584	-23.3516	0	19	15	0.75	0.00	-	yes	Open
1094	58.79859746809286	-0.574284	-19.1552	1	15	14	0.70	0.20	-	yes	Open
1098	60.019706225636554	-0.716311	-23.4113	0	20	17	0.85	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 -21.236kcal/mol

Ligand efficiency (LE) -0.5899kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -5.996

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

Heavy atom count 36HA

Physicochemical properties

Molecular weight 488.7Da

Lipinski: ≤ 500 Da

LogP (cLogP) 1.10

Lipinski: ≤ 5

Rotatable bonds 6

Conformational strain (MMFF94s)

Strain energy (ΔE) 34.21kcal/mol

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

Docked FF energy 209.04kcal/mol

Minimised FF energy 174.84kcal/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.

OSA_Lib_88