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 (-0.715 kcal/mol/HA) ✓ Good fit quality (FQ -6.59) ✓ Strong H-bond network (6 bonds) ✗ Very high strain energy (31.9 kcal/mol) ✗ Geometry warnings ℹ SASA not computed

Score

-18.587

kcal/mol

-0.715

kcal/mol/HA

Fit Quality

-6.59

FQ (Leeson)

HAC

heavy atoms

391

LogP

2.82

cLogP

Strain ΔE

31.9 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, strain 31.9 kcal/mol

Interaction summary

Collapsible panels

H-bonds 6 Hydrophobic 24 π–π 1 Clashes 13 Severe clashes 1

Final rank	7.537187184503247	Score	-18.5869
Inter norm	-0.751544	Intra norm	0.0366651
Top1000	no	Excluded	yes
Contacts	14	H-bonds	6
Artifact reason	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 37.0
Residues	A:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LYS57;A:MET53;A:NDP301;A:PHE56;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	1	Strict recall	0.14
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
3351	3.700166410105763	-0.694355	-24.1012	7	12	0	0.00	0.00	-	no	Open
3356	4.060259190723226	-0.57646	-16.2213	5	15	0	0.00	0.00	-	no	Open
2708	4.066908340758205	-0.882299	-23.5614	7	19	14	0.70	0.20	-	no	Open
2713	4.397339357329831	-0.882041	-26.1356	7	9	7	0.35	0.20	-	no	Open
3357	4.52185972612399	-0.614849	-12.8325	3	12	0	0.00	0.00	-	no	Open
2721	4.600408778455224	-0.734888	-14.8762	8	18	13	0.65	0.00	-	no	Open
2709	4.8485224772625015	-1.05932	-24.7891	6	17	14	0.70	0.20	-	no	Open
2722	4.94558020240054	-0.817679	-21.4264	4	17	13	0.65	0.00	-	no	Open
2716	4.9667622754639424	-0.825218	-24.6944	6	17	14	0.70	0.20	-	no	Open
3347	5.520272521802061	-0.783828	-21.1306	8	11	0	0.00	0.00	-	no	Open
2711	5.671810626257038	-0.730073	-28.0194	5	16	13	0.65	0.20	-	no	Open
3343	4.907718538764667	-0.926049	-23.919	8	12	0	0.00	0.00	-	yes	Open
3355	5.327273340927074	-0.804704	-22.4335	7	14	0	0.00	0.00	-	yes	Open
2717	5.51011414711577	-0.80878	-22.5146	2	19	15	0.75	0.00	-	yes	Open
3348	5.535934980262025	-0.922918	-24.4857	6	15	0	0.00	0.00	-	yes	Open
3352	5.967136058308274	-0.615596	-19.4533	5	11	0	0.00	0.00	-	yes	Open
2714	6.03655169233735	-0.825675	-22.2478	6	14	11	0.55	0.20	-	yes	Open
3353	6.388856661844819	-0.711742	-18.4431	6	12	0	0.00	0.00	-	yes	Open
2712	6.455154962785032	-0.883812	-24.8654	4	17	14	0.70	0.00	-	yes	Open
3349	6.512434389319291	-0.694102	-20.8902	7	14	0	0.00	0.00	-	yes	Open
3346	7.02004168331491	-0.681302	-27.0085	3	14	0	0.00	0.00	-	yes	Open
2719	7.518280240178267	-0.766525	-20.3131	2	17	15	0.75	0.00	-	yes	Open
2723	7.537187184503247	-0.751544	-18.5869	6	14	11	0.55	0.20	-	yes	Current
3345	8.74043112610656	-0.721575	-19.8508	4	14	0	0.00	0.00	-	yes	Open
2715	55.78029250972965	-0.834686	-21.8621	4	14	10	0.50	0.00	-	yes	Open
3350	55.941164464406576	-0.62208	-19.4593	3	10	0	0.00	0.00	-	yes	Open
3358	56.52519508621056	-0.700347	-20.783	6	13	0	0.00	0.00	-	yes	Open
2720	57.276901634848244	-0.858543	-23.2142	6	17	14	0.70	0.20	-	yes	Open
2710	57.34572465987451	-1.00114	-24.3262	6	16	13	0.65	0.20	-	yes	Open
3344	57.94765240802333	-0.74487	-23.0944	8	10	0	0.00	0.00	-	yes	Open
3354	58.007845546614455	-0.811484	-21.7359	5	14	0	0.00	0.00	-	yes	Open
2718	58.43349222570747	-0.970525	-25.3633	6	14	10	0.50	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 -18.587kcal/mol

Ligand efficiency (LE) -0.7149kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -6.586

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

Heavy atom count 26HA

Physicochemical properties

Molecular weight 391.5Da

Lipinski: ≤ 500 Da

LogP (cLogP) 2.82

Lipinski: ≤ 5

Rotatable bonds 6

Conformational strain (MMFF94s)

Strain energy (ΔE) 31.90kcal/mol

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

Docked FF energy 110.64kcal/mol

Minimised FF energy 78.74kcal/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.

Z56935963