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 10 Hydrophobic 12 π–π 3 Clashes 11 Severe clashes 0

Final rank	5.924030318846002	Score	-20.2915
Inter norm	-0.843639	Intra norm	-0.00183828
Top1000	no	Excluded	no
Contacts	14	H-bonds	10
Artifact reason	geometry warning; 11 clashes; 11 protein contact clashes; high strain Δ 27.2
Residues	A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ASP13;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:SER74;B:TYR49

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	11	Native recall	0.69
Jaccard	0.58	RMSD	-
H-bond strict	3	Strict recall	0.25
H-bond same residue+role	3	Role recall	0.30
H-bond same residue	5	Residue recall	0.50

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
1971	5.924030318846002	-0.843639	-20.2915	10	14	11	0.69	0.30	-	no	Current
1969	5.431325669220493	-0.991325	-24.0522	8	12	10	0.62	0.30	-	yes	Open
1966	6.129048744962081	-1.04246	-24.1679	10	19	16	1.00	0.40	-	yes	Open
1968	6.4978015548087935	-1.04416	-22.8641	7	14	13	0.81	0.30	-	yes	Open
1963	7.672663720469774	-0.884552	-21.3146	5	16	13	0.81	0.30	-	yes	Open
1962	7.760038917424943	-1.08578	-20.2371	11	18	16	1.00	0.60	-	yes	Open
1974	8.101195162138845	-0.966945	-21.0113	11	13	13	0.81	0.50	-	yes	Open
1977	8.43839882634462	-0.964612	-25.058	7	15	12	0.75	0.40	-	yes	Open
1976	8.448594066619082	-1.00232	-21.8126	6	13	13	0.81	0.30	-	yes	Open
1973	8.617191844425967	-0.865441	-17.3989	8	8	7	0.44	0.40	-	yes	Open
1965	8.885199807715491	-0.920167	-23.8933	11	12	9	0.56	0.40	-	yes	Open
1970	9.714873442010035	-0.978878	-22.3116	13	13	13	0.81	0.70	-	yes	Open
1967	56.41532677388283	-0.969121	-23.8357	9	16	13	0.81	0.40	-	yes	Open
1964	58.49120496594925	-1.10413	-24.3939	13	14	13	0.81	0.60	-	yes	Open
1975	59.014529501454106	-0.924856	-22.9074	9	15	11	0.69	0.30	-	yes	Open
1972	59.58886045293386	-1.07765	-24.1625	14	13	13	0.81	0.70	-	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.

Z49728376