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 7 π–π 3 Clashes 7 Severe clashes 0

Final rank	4.320518535493608	Score	-13.8706
Inter norm	-0.695745	Intra norm	0.140922
Top1000	no	Excluded	no
Contacts	16	H-bonds	5
Artifact reason	geometry warning; 8 clashes; 7 protein contact clashes; high strain Δ 28.7
Residues	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;B:ASP10;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER43;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: permissive.

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	0.76	RMSD	-
H-bond strict	4	Strict recall	0.33
H-bond same residue+role	4	Role recall	0.44
H-bond same residue	5	Residue recall	0.62

Hydrogen bonds

Mode: permissive. 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
2103	2.8588992986930997	-0.676555	-11.1567	7	10	0	0.00	0.00	-	no	Open
1854	3.7735437452477605	-0.58945	-12.2381	4	17	0	0.00	0.00	-	no	Open
2104	3.8882018217378995	-0.663563	-16.7478	5	8	0	0.00	0.00	-	no	Open
2069	4.072459321442876	-0.695114	-15.1085	4	15	12	0.86	0.33	-	no	Open
2065	4.320518535493608	-0.695745	-13.8706	5	16	13	0.93	0.44	-	no	Current
2099	4.567899697283625	-0.76333	-15.3308	8	11	0	0.00	0.00	-	yes	Open
2067	5.047903717000899	-0.606828	-14.8978	8	10	10	0.71	0.22	-	yes	Open
2066	5.336040404940958	-0.990357	-18.7061	10	15	13	0.93	0.67	-	yes	Open
2100	5.521904202984129	-0.851376	-14.9858	5	8	0	0.00	0.00	-	yes	Open
1856	5.748884756668834	-0.648867	-12.7365	3	15	0	0.00	0.00	-	yes	Open
1852	5.942709323809687	-0.740896	-17.7949	6	8	0	0.00	0.00	-	yes	Open
1853	6.0795512624482075	-1.001	-22.054	7	11	0	0.00	0.00	-	yes	Open
2070	7.065377237182986	-0.839081	-22.199	10	15	13	0.93	0.56	-	yes	Open
2102	7.41411576644956	-0.750923	-12.8437	7	10	0	0.00	0.00	-	yes	Open
1855	7.542749677016142	-0.897582	-21.9527	6	13	0	0.00	0.00	-	yes	Open
2101	7.554053116839197	-0.680669	-16.1067	5	7	0	0.00	0.00	-	yes	Open
2068	8.781490616072768	-0.811164	-21.0216	9	16	11	0.79	0.44	-	yes	Open
1857	10.50281789627358	-0.747687	-21.2882	8	11	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.

Z49558969