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 (-0.446 kcal/mol/HA) ✓ Good fit quality (FQ -4.54) ✗ High strain energy (18.3 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-16.061

kcal/mol

-0.446

kcal/mol/HA

Fit Quality

-4.54

FQ (Leeson)

HAC

heavy atoms

543

LogP

6.47

cLogP

Strain ΔE

18.3 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 18.3 kcal/mol

Interaction summary

Collapsible panels

H-bonds 0 Hydrophobic 24 π–π 2 Clashes 9 Severe clashes 0

Final rank	6.93948781483806	Score	-16.0615
Inter norm	-0.58036	Intra norm	0.134209
Top1000	no	Excluded	no
Contacts	16	H-bonds	0
Artifact reason	geometry warning; 21 clashes; 9 protein contact clashes; moderate strain Δ 19.7
Residues	A:ALA32;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER86;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;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	16	Native recall	0.80
Jaccard	0.80	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

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
375	6.93948781483806	-0.58036	-16.0615	0	16	16	0.80	0.00	-	no	Current
371	7.283716940964456	-0.614481	-17.7215	2	16	12	0.60	0.00	-	no	Open
377	8.076543188185347	-0.605443	-20.2495	1	14	10	0.50	0.00	-	yes	Open
372	9.467460811880333	-0.615792	-14.4972	3	13	11	0.55	0.20	-	yes	Open
376	9.903613925075705	-0.731132	-19.17	4	12	9	0.45	0.20	-	yes	Open
374	11.418116745723768	-0.689895	-13.5326	0	17	17	0.85	0.00	-	yes	Open
378	59.78628565500379	-0.659594	-21.6084	0	17	17	0.85	0.00	-	yes	Open
373	62.5587704256226	-0.540033	-11.7459	1	19	16	0.80	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 -16.061kcal/mol

Ligand efficiency (LE) -0.4462kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -4.535

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

Heavy atom count 36HA

Physicochemical properties

Molecular weight 543.5Da

Lipinski: ≤ 500 Da

LogP (cLogP) 6.47

Lipinski: ≤ 5

Rotatable bonds 6

Conformational strain (MMFF94s)

Strain energy (ΔE) 18.34kcal/mol

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

Docked FF energy 58.91kcal/mol

Minimised FF energy 40.57kcal/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.

OHD_TC1_12