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 11 Hydrophobic 3 π–π 3 Clashes 11 Severe clashes 3

Final rank	9.439600312289373	Score	-20.7521
Inter norm	-1.04019	Intra norm	0.137928
Top1000	no	Excluded	yes
Contacts	15	H-bonds	11
Artifact reason	excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 28.7
Residues	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;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: 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	0.81	RMSD	-
H-bond strict	8	Strict recall	0.67
H-bond same residue+role	6	Role recall	0.67
H-bond same residue	6	Residue recall	0.75

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
2253	4.556901497455766	-1.13201	-26.1288	5	10	0	0.00	0.00	-	no	Open
2954	4.747986256576488	-1.17975	-23.0628	8	15	12	0.86	0.44	-	no	Open
2960	7.033343464433157	-0.887602	-18.8313	8	13	12	0.86	0.44	-	yes	Open
2956	7.132843807586696	-1.07534	-20.4352	10	14	13	0.93	0.56	-	yes	Open
2249	7.310126052204718	-1.27142	-28.7532	5	16	0	0.00	0.00	-	yes	Open
2959	7.534964866164976	-1.0713	-23.7783	7	13	12	0.86	0.44	-	yes	Open
2251	8.12425637522178	-1.22791	-28.8531	3	17	0	0.00	0.00	-	yes	Open
2961	8.305572284870655	-0.974269	-23.0763	7	14	13	0.93	0.33	-	yes	Open
2247	8.389509468588242	-1.27123	-26.5825	4	18	0	0.00	0.00	-	yes	Open
2955	8.623591501063549	-1.01942	-23.7266	7	15	13	0.93	0.33	-	yes	Open
2252	9.022372404003773	-1.22277	-29.8527	9	16	0	0.00	0.00	-	yes	Open
2254	9.06165633916686	-1.33988	-29.4887	11	14	0	0.00	0.00	-	yes	Open
2248	9.330736797711651	-1.46157	-32.5334	11	15	0	0.00	0.00	-	yes	Open
2958	9.439600312289373	-1.04019	-20.7521	11	15	13	0.93	0.67	-	yes	Current
2250	9.442005891609725	-1.29317	-30.2459	10	15	0	0.00	0.00	-	yes	Open
2957	13.416041309485768	-0.915738	-19.8248	9	18	14	1.00	0.44	-	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.

Z49732247