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 ↗

Weak Marginal quality. Consider only alongside better-scoring alternatives.

✓ Good LE (-0.383 kcal/mol/HA) ✓ Good fit quality (FQ -4.14) ✗ Very high strain energy (23.8 kcal/mol) ✗ Geometry warnings ℹ SASA not computed

Score

-17.639

kcal/mol

-0.383

kcal/mol/HA

Fit Quality

-4.14

FQ (Leeson)

HAC

heavy atoms

643

LogP

5.51

cLogP

Strain ΔE

23.8 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 23.8 kcal/mol

Interaction summary

Collapsible panels

H-bonds 2 Hydrophobic 24 π–π 3 Clashes 12 Severe clashes 2

Final rank	59.70766794168428	Score	-17.6386
Inter norm	-0.546486	Intra norm	0.163037
Top1000	no	Excluded	yes
Contacts	20	H-bonds	2
Artifact reason	excluded; geometry warning; 19 clashes; 2 protein clashes
Residues	A:ALA32;A:ARG48;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:TRP47;A:TYR162;A:VAL156;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	16	Native recall	0.80
Jaccard	0.67	RMSD	-
H-bond strict	2	Strict recall	0.29
H-bond same residue+role	1	Role recall	0.20
H-bond same residue	1	Residue recall	0.20

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
291	6.987083356985705	-0.620325	-25.7692	0	22	17	0.85	0.00	-	no	Open
294	7.5349379991336365	-0.54337	-22.7408	1	20	16	0.80	0.00	-	no	Open
290	8.930538036087817	-0.642406	-25.1905	4	22	16	0.80	0.00	-	yes	Open
295	59.67978943418602	-0.583397	-22.2193	0	20	15	0.75	0.00	-	yes	Open
292	59.70766794168428	-0.546486	-17.6386	2	20	16	0.80	0.20	-	yes	Current
288	60.36052805363736	-0.526021	-21.7073	1	19	17	0.85	0.20	-	yes	Open
293	62.48463174387422	-0.642852	-20.2797	4	19	16	0.80	0.20	-	yes	Open
289	63.22056462250745	-0.597418	-24.5155	3	18	17	0.85	0.20	-	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 -17.639kcal/mol

Ligand efficiency (LE) -0.3834kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -4.139

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

Heavy atom count 46HA

Physicochemical properties

Molecular weight 642.8Da

Lipinski: ≤ 500 Da

LogP (cLogP) 5.51

Lipinski: ≤ 5

Rotatable bonds 12

Conformational strain (MMFF94s)

Strain energy (ΔE) 23.78kcal/mol

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

Docked FF energy 113.98kcal/mol

Minimised FF energy 90.20kcal/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_TB2021_74