Docking pose detail

Molecular metrics status: queued

Pose metrics recompute is queued in the background.

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

Overall: Promising but geometrically suspicious

Binding evidence: strong

Native-like contacts: strong

Ligand efficiency: weak

Geometry reliability: low

Reason: geometry warning, clashes, protein contact clashes

Interaction summary

Collapsible panels

H-bonds 8 Hydrophobic 24 π–π 1 Clashes 11 Severe clashes 0

Final rank	7.715096032417254	Score	-20.7635
Inter norm	-0.987865	Intra norm	0.157325
Top1000	no	Excluded	no
Contacts	15	H-bonds	8
Artifact reason	geometry warning; 8 clashes; 11 protein contact clashes; high strain Δ 71.2
Residues	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49

Protein summary

511 residues

Protein target	T09	Atoms	8170
Residues	511	Chains	2
Residue summary	LEU:1064; ARG:840; LYS:572; GLU:570; VAL:528; PHE:460; ILE:456; ALA:440; PRO:420; THR:406; TYR:357; ASP:312; GLN:289; ASN:238; SER:231; GLY:224

Native ligand reference

★ reference

Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.

Name	3CL9	Contacts	21
Pose	Open native pose	H-bonds	9
IFP residues	A:NDP301; B:ALA32; B:ARG97; B:ASP52; B:GLY157; B:ILE45; B:LEU94; B:LYS57; B:MET53; B:PHE55; B:PHE56; B:PHE91; B:PRO88; B:SER86; B:THR180; B:THR83; B:TYR162; B:VAL156; B:VAL30; B:VAL31; B:VAL87
Current overlap	11	Native recall	0.52
Jaccard	0.44	RMSD	-
H-bond strict	3	Strict recall	0.43
H-bond same residue+role	4	Role recall	0.67
H-bond same residue	4	Residue recall	0.67

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
1715	4.754404343219468	-1.23447	-30.8509	6	15	0	0.00	0.00	-	no	Open
1717	5.415580592656754	-0.983976	-27.4278	6	14	0	0.00	0.00	-	no	Open
1718	5.9714215141263045	-1.07911	-23.9288	4	18	0	0.00	0.00	-	no	Open
2465	7.519309608485525	-0.897139	-20.9851	13	17	0	0.00	0.00	-	no	Open
2064	7.715096032417254	-0.987865	-20.7635	8	15	11	0.52	0.67	-	no	Current
2470	7.721786756161238	-0.953253	-23.1038	9	15	0	0.00	0.00	-	yes	Open
2065	7.742346601665181	-0.808067	-20.5623	6	12	8	0.38	0.17	-	yes	Open
2068	7.925436660903836	-1.02181	-26.26	9	16	11	0.52	0.50	-	yes	Open
1716	9.269707568857488	-0.940801	-23.4818	11	14	0	0.00	0.00	-	yes	Open
2468	9.563296130458863	-0.821577	-22.6843	12	14	0	0.00	0.00	-	yes	Open
2466	9.7363230121066	-0.85673	-19.3996	14	17	0	0.00	0.00	-	yes	Open
2067	10.378140319525615	-0.783147	-22.5962	6	15	11	0.52	0.00	-	yes	Open
2467	10.511009171598115	-0.769221	-18.4055	13	13	0	0.00	0.00	-	yes	Open
2469	10.780032313639396	-0.944222	-22.2685	12	15	0	0.00	0.00	-	yes	Open
1714	11.134586279400969	-1.07146	-22.9122	9	14	0	0.00	0.00	-	yes	Open
2066	11.594586677080748	-0.895448	-21.2236	8	17	12	0.57	0.33	-	yes	Open
2069	12.21701713827499	-0.947578	-20.8787	6	17	12	0.57	0.17	-	yes	Open
1719	13.276212413431605	-1.04776	-22.2405	7	18	0	0.00	0.00	-	yes	Open

Molecular metrics

FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.

⚠ Not yet computed

Molecular metrics have not been computed for this pose yet. This page now reads only cached values; use a background recompute when you want fresh metrics without slowing the UI.

Z49610429