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 8 π–π 4 Clashes 9 Severe clashes 0 ⚠ Hydrophobic exposure 43%

⚠️Partial hydrophobic solvent exposure

43% of hydrophobic surface appears solvent-exposed (13/30 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

Non-polar atoms 30 Buried (contacted) 17 Exposed 13 LogP 3.89 H-bonds 8

Exposed fragments: phenyl (6/6 atoms exposed)aliphatic chain/group (7 atoms exposed)

Final rank	6.470081264114051	Score	-26.9071
Inter norm	-0.640579	Intra norm	-0.0675021
Top1000	no	Excluded	no
Contacts	17	H-bonds	8
Artifact reason	geometry warning; 14 clashes; 9 protein contact clashes; high strain Δ 34.8
Residues	A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG116;B:ARG46;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;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	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
2760	6.392696674741734	-0.668568	-18.0312	3	19	0	0.00	0.00	-	no	Open
768	6.470081264114051	-0.640579	-26.9071	8	17	15	0.94	0.30	-	no	Current
763	7.781309497675954	-0.841437	-26.7	14	20	16	1.00	0.50	-	yes	Open
766	8.198503250816804	-0.853319	-30.7383	12	20	16	1.00	0.50	-	yes	Open
764	10.179502487927836	-0.776583	-27.5116	12	18	16	1.00	0.70	-	yes	Open
765	10.60500559759717	-0.756577	-22.2355	10	17	16	1.00	0.40	-	yes	Open
2758	10.99413880486015	-0.574991	-23.6676	12	19	0	0.00	0.00	-	yes	Open
2761	11.3097034254248	-0.569611	-23.2313	10	17	0	0.00	0.00	-	yes	Open
767	60.00391908342259	-0.75555	-25.5079	10	20	15	0.94	0.30	-	yes	Open
2759	60.58011185822531	-0.67314	-23.4665	10	15	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.

TC488