Docking pose detail

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

Molecular report

Full metrics ↗

Reject Multiple quality flags — this pose should be deprioritised or discarded.

✓ Excellent LE (-0.719 kcal/mol/HA) ✓ Good fit quality (FQ -6.44) ✗ High strain energy (19.1 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-17.243

kcal/mol

-0.719

kcal/mol/HA

Fit Quality

-6.44

FQ (Leeson)

HAC

heavy atoms

343

LogP

2.84

cLogP

Strain ΔE

19.1 kcal/mol

SASA buried

computing…

Interaction summary

Collapsible panels

H-bonds 0 Hydrophobic 24 π–π 3 Clashes 5 Severe clashes 0

Final rank	2.94233969462156	Score	-17.2431
Inter norm	-0.897843	Intra norm	0.179382
Top1000	no	Excluded	no
Contacts	18	H-bonds	0
Artifact reason	geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 23.7
Residues	A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:THR86;A:TYR57;A:VAL32;A:VAL33

Protein summary

223 residues

Protein target	T06	Atoms	3452
Residues	223	Chains	1
Residue summary	ARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; NDP:74

Native ligand reference

★ reference

Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.

Name	8RHT	Contacts	21
Pose	Open native pose	H-bonds	6
IFP residues	A:ALA34; A:ASP54; A:HIS182; A:ILE160; A:ILE47; A:LEU90; A:LEU97; A:MET55; A:NDP301; A:PHE233; A:PHE58; A:PHE94; A:PRO91; A:SER89; A:THR184; A:THR86; A:TRP49; A:TYR166; A:TYR57; A:VAL32; A:VAL33
Current overlap	16	Native recall	0.76
Jaccard	0.70	RMSD	-
H-bond strict	0	Strict recall	0.00
H-bond same residue+role	0	Role recall	0.00
H-bond same residue	0	Residue recall	0.00

Hydrogen bonds

No hydrogen bonds detected for this pose.

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	RMSD	Excluded
487	2.936382202640953	-0.935716	-18.2391	0	15	14	0.67	-	no	Open
486	2.94233969462156	-0.897843	-17.2431	0	18	16	0.76	-	no	Current
706	3.051048613085767	-0.830145	-17.2873	3	12	0	0.00	-	no	Open
703	3.435629196049314	-0.721484	-14.9275	3	10	0	0.00	-	no	Open
489	4.852389164467079	-0.860521	-18.3091	1	15	14	0.67	-	yes	Open
705	6.080559510532294	-0.866836	-18.9052	5	11	0	0.00	-	yes	Open
488	54.88122669562229	-0.815355	-19.7015	1	17	15	0.71	-	yes	Open
704	57.139679563441845	-0.851443	-20.4715	5	12	0	0.00	-	yes	Open

Molecular metrics

FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.

✓ Metrics available

Scoring & efficiency

Docking score -17.243kcal/mol

Ligand efficiency (LE) -0.7185kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -6.439

LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe

Heavy atom count 24HA

Physicochemical properties

Molecular weight 342.9Da

Lipinski: ≤ 500 Da

LogP (cLogP) 2.84

Lipinski: ≤ 5

Rotatable bonds 4

Conformational strain (MMFF94s)

Strain energy (ΔE) 19.07kcal/mol

< 5 good · 5–10 marginal · > 10 problematic

Docked FF energy 65.47kcal/mol

Minimised FF energy 46.40kcal/mol

SASA & burial (FreeSASA)

not yet run

SASA has not been computed yet for this pose. It will be calculated automatically the next time this pose is loaded if a receptor PDB path is stored.

KB_chagas_187