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 8 Hydrophobic 10 π–π 4 Clashes 14 Severe clashes 2

Final rank	8.425550248030873	Score	-24.6488
Inter norm	-1.09412	Intra norm	0.0224365
Top1000	no	Excluded	yes
Contacts	17	H-bonds	8
Artifact reason	excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 33.5
Residues	A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74

Protein summary

302 residues

Protein target	T12	Atoms	4598
Residues	302	Chains	2
Residue summary	ARG:576; ILE:456; VAL:448; GLU:360; ALA:340; LEU:304; TYR:252; HIS:204; PRO:196; THR:196; GLY:182; LYS:176; ASP:168; PHE:160; MET:153; SER:121

Native ligand reference

★ reference

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

Name	6FXS	Contacts	16
Pose	Open native pose	H-bonds	16
IFP residues	A:ARG140; A:ARG144; A:ASN106; A:HIS105; A:HIS141; B:ARG46; B:ASP13; B:CYS72; B:GLY73; B:GLY75; B:GLY77; B:HIS14; B:ILE15; B:ILE76; B:SER74; B:TYR49
Current overlap	14	Native recall	0.88
Jaccard	0.74	RMSD	-
H-bond strict	2	Strict recall	0.17
H-bond same residue+role	3	Role recall	0.30
H-bond same residue	4	Residue recall	0.40

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
1681	3.5280011737493773	-1.03578	-25.4575	8	15	11	0.69	0.30	-	no	Open
1673	3.926242108285705	-1.07989	-23.1764	9	14	11	0.69	0.30	-	no	Open
1680	5.03522818907791	-1.08223	-22.5282	9	18	14	0.88	0.30	-	yes	Open
1677	5.158250238781467	-1.08279	-29.8234	12	14	11	0.69	0.30	-	yes	Open
1671	5.691763350386953	-0.9213	-16.3786	7	18	14	0.88	0.20	-	yes	Open
1676	5.860316635542634	-0.706921	-19.1929	5	15	10	0.62	0.30	-	yes	Open
1672	6.016609627559598	-1.02305	-22.5761	10	18	14	0.88	0.30	-	yes	Open
1669	6.272570281432445	-1.11656	-23.0106	13	14	11	0.69	0.30	-	yes	Open
1678	6.416868657680208	-1.11945	-20.5846	11	19	15	0.94	0.40	-	yes	Open
1683	8.425550248030873	-1.09412	-24.6488	8	17	14	0.88	0.30	-	yes	Current
1682	8.502934495022787	-0.920228	-17.7598	12	15	12	0.75	0.40	-	yes	Open
1674	9.174466106616181	-1.11985	-19.7363	10	19	15	0.94	0.30	-	yes	Open
1670	56.80475176395478	-1.1748	-18.7928	11	19	15	0.94	0.40	-	yes	Open
1679	56.91357649416099	-1.00734	-25.4418	8	17	14	0.88	0.30	-	yes	Open
1675	58.6789651676156	-1.10005	-23.0932	9	17	14	0.88	0.30	-	yes	Open
1684	58.76051446306779	-0.835813	-18.3021	10	17	14	0.88	0.50	-	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.

Z56911531