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 10 Hydrophobic 8 π–π 3 Clashes 14 Severe clashes 2 ⚠ Hydrophobic exposure 60%

🚨Solvent-exposed hydrophobic surface — desolvation penalty likely

60% of hydrophobic surface is solvent-exposed (15/25 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.

Non-polar atoms 25 Buried (contacted) 10 Exposed 15 LogP 0.49 H-bonds 10

Exposed fragments: phenyl (5/6 atoms exposed)phenyl (6/6 atoms exposed)phenyl (3/5 atoms exposed)aliphatic chain/group (1 atom exposed)

Final rank	8.544280248586638	Score	-30.3191
Inter norm	-0.894526	Intra norm	-0.0284779
Top1000	no	Excluded	yes
Contacts	13	H-bonds	10
Artifact reason	excluded; geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 15.5
Residues	A:ARG140;A:ARG144;A:ASN106;A:ASP139;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:HIS14;B:ILE15;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	12	Native recall	0.75
Jaccard	0.71	RMSD	-
H-bond strict	6	Strict recall	0.50
H-bond same residue+role	4	Role recall	0.40
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
478	3.85179156393845	-0.671703	-22.2291	3	16	13	0.81	0.10	-	no	Open
566	4.235882459231089	-0.572649	-17.6034	3	13	0	0.00	0.00	-	no	Open
568	4.441397149271273	-0.501548	-17.739	5	14	0	0.00	0.00	-	no	Open
569	6.170155293616986	-0.507801	-16.0816	5	17	0	0.00	0.00	-	no	Open
481	7.753795562266603	-0.841874	-25.9869	10	15	14	0.88	0.40	-	no	Open
483	8.242919292609113	-0.699965	-22.4595	6	17	14	0.88	0.30	-	yes	Open
480	8.544280248586638	-0.894526	-30.3191	10	13	12	0.75	0.40	-	yes	Current
482	10.79016184939723	-0.969054	-25.0991	12	14	13	0.81	0.50	-	yes	Open
484	12.073311912797944	-0.81079	-23.7664	8	18	15	0.94	0.20	-	yes	Open
567	57.181848601687186	-0.606657	-19.9039	6	14	0	0.00	0.00	-	yes	Open
479	63.094679639964376	-0.72137	-23.1354	11	21	15	0.94	0.30	-	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.

KB_chagas_92