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 13 Hydrophobic 9 π–π 4 Clashes 18 Severe clashes 5

Final rank	13.94367613487357	Score	-25.266
Inter norm	-0.881426	Intra norm	0.0101852
Top1000	no	Excluded	yes
Contacts	17	H-bonds	13
Artifact reason	excluded; geometry warning; 15 clashes; 5 protein clashes; high strain Δ 21.1
Residues	A:ALA102;A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;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	15	Native recall	0.94
Jaccard	0.83	RMSD	-
H-bond strict	5	Strict recall	0.42
H-bond same residue+role	4	Role recall	0.40
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
2253	4.796000279837489	-0.699234	-17.5379	6	19	0	0.00	0.00	-	no	Open
2298	5.397455642254187	-0.711277	-22.4039	9	16	14	0.88	0.40	-	no	Open
2252	5.598821125869495	-0.78851	-18.4879	5	15	0	0.00	0.00	-	no	Open
2482	5.682111143318405	-0.620114	-22.2833	3	13	0	0.00	0.00	-	no	Open
2247	6.186439890111393	-0.784889	-18.8569	4	16	0	0.00	0.00	-	no	Open
2301	5.690280197409822	-0.801236	-22.023	11	16	13	0.81	0.40	-	yes	Open
2248	6.640081983239746	-0.805308	-21.4091	2	15	0	0.00	0.00	-	yes	Open
2254	6.901149359016885	-0.739594	-18.5998	2	14	0	0.00	0.00	-	yes	Open
2251	7.722257978874017	-0.762863	-26.5691	2	15	0	0.00	0.00	-	yes	Open
2483	7.835032935290301	-0.67204	-22.6598	3	12	0	0.00	0.00	-	yes	Open
2249	7.885899285052577	-0.759579	-15.1471	3	15	0	0.00	0.00	-	yes	Open
2300	8.224244767925263	-0.722574	-18.4763	8	16	13	0.81	0.30	-	yes	Open
2250	9.21461739256863	-0.744032	-22.1966	2	14	0	0.00	0.00	-	yes	Open
2296	9.866085619967958	-0.75443	-19.6975	8	16	14	0.88	0.40	-	yes	Open
2297	13.330636610277724	-0.924269	-20.9833	10	17	15	0.94	0.40	-	yes	Open
2299	13.94367613487357	-0.881426	-25.266	13	17	15	0.94	0.40	-	yes	Current

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.

Z49734016