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 (-0.879 kcal/mol/HA) ✓ Good fit quality (FQ -8.48) ✗ Very high strain energy (35.8 kcal/mol) ✗ Geometry warnings ℹ SASA not computed

Score

-26.382

kcal/mol

-0.879

kcal/mol/HA

Fit Quality

-8.48

FQ (Leeson)

HAC

heavy atoms

448

LogP

1.68

cLogP

Strain ΔE

35.8 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 35.8 kcal/mol

Interaction summary

Collapsible panels

H-bonds 1 Hydrophobic 24 π–π 2 Clashes 11 Severe clashes 1

Final rank	56.7110696327715	Score	-26.3818
Inter norm	-0.847675	Intra norm	-0.0317171
Top1000	no	Excluded	yes
Contacts	17	H-bonds	1
Artifact reason	excluded; geometry warning; 13 clashes; 1 protein clash
Residues	A:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:TRP47;A:VAL30;A:VAL31;A:VAL49;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	0.54	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	HB role recall	RMSD	Excluded
938	4.188437178288332	-0.75577	-23.3387	1	17	17	0.85	0.00	-	no	Open
943	4.213868221109044	-0.676001	-19.9205	1	19	16	0.80	0.00	-	no	Open
944	6.019325489085629	-0.785244	-23.7557	4	14	10	0.50	0.20	-	yes	Open
937	55.080660637276296	-0.666157	-18.5057	0	18	15	0.75	0.00	-	yes	Open
939	55.31887659693581	-0.661151	-20.5645	3	16	15	0.75	0.00	-	yes	Open
941	55.705464969554235	-0.860839	-25.3965	2	19	15	0.75	0.00	-	yes	Open
940	55.73021179783802	-0.65892	-20.3519	3	15	14	0.70	0.00	-	yes	Open
942	56.7110696327715	-0.847675	-26.3818	1	17	13	0.65	0.00	-	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 -26.382kcal/mol

Ligand efficiency (LE) -0.8794kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -8.483

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

Heavy atom count 30HA

Physicochemical properties

Molecular weight 448.4Da

Lipinski: ≤ 500 Da

LogP (cLogP) 1.68

Lipinski: ≤ 5

Rotatable bonds 5

Conformational strain (MMFF94s)

Strain energy (ΔE) 35.84kcal/mol

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

Docked FF energy 166.47kcal/mol

Minimised FF energy 130.63kcal/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_68