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 6 Hydrophobic 13 π–π 0 Clashes 5 Severe clashes 0 ⚠ Hydrophobic exposure 56%

⚠️Partial hydrophobic solvent exposure

57% of hydrophobic surface appears solvent-exposed (17/30 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

Non-polar atoms 30 Buried (contacted) 13 Exposed 17 LogP 1.59 H-bonds 6

Exposed fragments: phenyl (6/6 atoms exposed)phenyl (6/6 atoms exposed)phenyl (6/6 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (3 atoms exposed)

Final rank	6.276575351755524	Score	-22.5981
Inter norm	-0.70168	Intra norm	0.056019
Top1000	no	Excluded	no
Contacts	19	H-bonds	6
Artifact reason	geometry warning; 18 clashes; 5 protein contact clashes; high strain Δ 37.3
Residues	A:ARG140;A:ARG144;A:ASN106;A:GLN104;A:HIS105;A:HIS141;A:MET101;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;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	16	Native recall	1.00
Jaccard	0.84	RMSD	-
H-bond strict	2	Strict recall	0.17
H-bond same residue+role	2	Role recall	0.20
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

No π–π interactions detected for this pose.

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
600	5.284346969006819	-0.702774	-23.9501	6	19	15	0.94	0.20	-	no	Open
601	6.209987179615956	-0.69486	-20.1959	7	20	16	1.00	0.20	-	no	Open
583	6.276575351755524	-0.70168	-22.5981	6	19	16	1.00	0.20	-	no	Current
599	6.627425277460478	-0.6006	-10.889	6	18	15	0.94	0.20	-	no	Open
593	6.94211356346233	-0.55564	-9.27507	4	19	14	0.88	0.30	-	no	Open
591	6.971042762861216	-0.593053	-20.0456	4	12	11	0.69	0.40	-	no	Open
597	55.20449718224326	-0.526386	-4.20666	4	20	15	0.94	0.20	-	yes	Open
598	55.80199358475008	-0.645942	-21.8339	5	18	16	1.00	0.20	-	yes	Open
589	55.8058600715783	-0.68347	-13.5384	6	21	16	1.00	0.30	-	yes	Open
582	55.85467058866507	-0.63441	-22.4195	5	14	13	0.81	0.40	-	yes	Open
584	55.92305059752434	-0.712713	-23.4342	6	19	15	0.94	0.20	-	yes	Open
585	56.297098497884654	-0.618291	-19.9554	7	18	16	1.00	0.30	-	yes	Open
605	56.609643273940215	-0.608721	-13.9524	6	20	15	0.94	0.30	-	yes	Open
588	56.67335291667025	-0.66411	-15.3362	5	12	9	0.56	0.30	-	yes	Open
586	57.15652548152377	-0.615551	-15.3986	5	17	13	0.81	0.30	-	yes	Open
590	57.17476447591764	-0.549062	-15.4683	6	20	16	1.00	0.10	-	yes	Open
592	57.60501048393613	-0.62161	-21.8248	6	20	16	1.00	0.40	-	yes	Open
602	58.58170462995306	-0.693925	-18.6734	6	17	13	0.81	0.30	-	yes	Open
603	58.60131226362457	-0.657563	-22.5646	6	20	16	1.00	0.20	-	yes	Open
604	58.830327575307514	-0.706626	-20.4821	6	21	16	1.00	0.30	-	yes	Open
594	58.97620598602782	-0.710833	-19.9849	8	15	11	0.69	0.50	-	yes	Open
587	59.37176074608452	-0.627075	-18.9602	6	19	16	1.00	0.20	-	yes	Open
596	59.43740461873093	-0.531266	-15.7511	5	19	14	0.88	0.40	-	yes	Open
595	59.57507537176813	-0.545212	-14.0928	5	20	16	1.00	0.20	-	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.

OSA_Lib_84