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

Interaction summary

Collapsible panels

H-bonds 16 Hydrophobic 5 π–π 3 Clashes 24 Severe clashes 8

Final rank	20.527307567627382	Score	-21.3096
Inter norm	-0.906763	Intra norm	0.117519
Top1000	no	Excluded	yes
Contacts	17	H-bonds	16
Artifact reason	excluded; geometry warning; 9 clashes; 8 protein clashes; high strain Δ 54.9
Residues	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:SER99;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER71;B:TYR46

Protein summary

305 residues

Protein target	T21	Atoms	4646
Residues	305	Chains	2
Residue summary	ARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112

Native ligand reference

★ reference

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

Name	3K7O	Contacts	14
Pose	Open native pose	H-bonds	16
IFP residues	A:ARG137; A:ARG141; A:ASN103; A:HIS102; A:HIS138; B:ASP10; B:CYS69; B:GLY70; B:GLY74; B:HIS11; B:ILE73; B:PRO12; B:SER71; B:TYR46
Current overlap	13	Native recall	0.93
Jaccard	0.72	RMSD	-
H-bond strict	9	Strict recall	0.75
H-bond same residue+role	8	Role recall	0.89
H-bond same residue	7	Residue recall	0.88

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
2527	6.814991696658461	-0.750971	-18.9355	10	16	13	0.93	0.67	-	no	Open
1842	8.025819622203771	-1.09194	-19.4963	11	16	0	0.00	0.00	-	no	Open
1841	10.798063294488873	-1.2712	-30.8657	14	17	0	0.00	0.00	-	yes	Open
1843	12.58335068657553	-1.25711	-23.8388	9	15	0	0.00	0.00	-	yes	Open
2525	14.512513887867042	-0.860912	-15.3082	16	18	13	0.93	0.78	-	yes	Open
2526	20.527307567627382	-0.906763	-21.3096	16	17	13	0.93	0.89	-	yes	Current
1840	58.99296443979901	-1.06557	-22.5055	12	17	0	0.00	0.00	-	yes	Open
2528	71.42412042807351	-0.993408	-18.2968	16	17	13	0.93	0.78	-	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.

Z56832742