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 3 Hydrophobic 24 π–π 2 Clashes 10 Severe clashes 0

Final rank	54.50597859830056	Score	-27.1256
Inter norm	-0.74982	Intra norm	-0.0978562
Top1000	no	Excluded	no
Contacts	19	H-bonds	3
Artifact reason	geometry warning; 10 clashes; 10 protein contact clashes
Residues	A:NDP301;B:ALA32;B:ARG97;B:ASP52;B:ILE45;B:LEU94;B:LYS57;B:MET53;B:PHE55;B:PHE56;B:PHE91;B:PRO88;B:SER44;B:SER86;B:THR180;B:THR83;B:VAL30;B:VAL31;B:VAL87

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	18	Native recall	0.86
Jaccard	0.82	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
506	3.8452775750750217	-0.581999	-18.9587	2	18	13	0.62	0.00	-	no	Open
501	4.072200422065707	-0.649579	-22.0822	0	14	13	0.62	0.00	-	no	Open
496	6.1899327597774985	-0.577416	-15.7509	1	11	7	0.33	0.17	-	no	Open
497	54.50597859830056	-0.74982	-27.1256	3	19	18	0.86	0.00	-	no	Current
493	54.7103035844445	-0.6488	-16.9332	2	16	15	0.71	0.00	-	yes	Open
499	54.7432995489781	-0.60919	-20.0523	1	15	13	0.62	0.00	-	yes	Open
502	55.019667579971895	-0.663323	-24.3722	4	17	13	0.62	0.00	-	yes	Open
494	55.69090504531459	-0.64278	-12.7474	1	16	15	0.71	0.00	-	yes	Open
498	55.90701818134584	-0.671755	-18.9736	4	17	11	0.52	0.00	-	yes	Open
504	55.91646403020526	-0.688755	-22.2073	3	14	9	0.43	0.00	-	yes	Open
503	55.98376660095463	-0.627932	-20.2293	1	19	18	0.86	0.00	-	yes	Open
495	56.00418162814541	-0.685813	-20.4122	2	17	13	0.62	0.00	-	yes	Open
505	56.36978215733851	-0.704637	-17.9342	3	12	7	0.33	0.00	-	yes	Open
492	57.4881755096625	-0.690349	-22.2583	1	16	14	0.67	0.17	-	yes	Open
500	58.108067393602724	-0.753034	-17.6681	1	19	18	0.86	0.00	-	yes	Open
507	58.75130239713922	-0.606517	-19.9614	4	10	8	0.38	0.33	-	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.

KB_Leish_46