Docking pose detail

Molecular metrics status: done

Cached molecular metrics are available for this pose.

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

Molecular report

Full metrics ↗

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

✓ Good LE (-0.329 kcal/mol/HA) ✓ Good fit quality (FQ -3.03) ✓ Good H-bonds (3 bonds) ✗ Very high strain energy (21.6 kcal/mol) ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-8.540

kcal/mol

-0.329

kcal/mol/HA

Fit Quality

-3.03

FQ (Leeson)

HAC

heavy atoms

351

LogP

2.45

cLogP

Strain ΔE

21.6 kcal/mol

SASA buried

computing…

Overall: Promising but geometrically suspicious

Binding evidence: strong

Native-like contacts: strong

Ligand efficiency: good

Geometry reliability: low

Reason: geometry warning, clashes, protein contact clashes, strain 21.6 kcal/mol

Interaction summary

Collapsible panels

H-bonds 3 Hydrophobic 24 π–π 3 Clashes 14 Severe clashes 0

Final rank	6.069297526717034	Score	-8.53975
Inter norm	-0.517901	Intra norm	0.0904642
Top1000	no	Excluded	no
Contacts	14	H-bonds	3
Artifact reason	geometry warning; 8 clashes; 14 protein contact clashes; high strain Δ 20.2
Residues	A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;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	12	Native recall	0.57
Jaccard	0.52	RMSD	-
H-bond strict	1	Strict recall	0.20
H-bond same residue+role	1	Role recall	0.25
H-bond same residue	2	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
475	3.32872112097834	-0.889492	-20.2073	2	18	16	0.76	0.25	-	no	Open
476	3.6898399214072146	-0.823641	-18.4604	1	16	15	0.71	0.25	-	no	Open
474	6.069297526717034	-0.517901	-8.53975	3	14	12	0.57	0.25	-	no	Current
477	6.989081043435039	-0.677563	-13.5466	2	19	17	0.81	0.25	-	yes	Open
478	7.556932446471475	-0.871809	-17.9372	2	17	15	0.71	0.00	-	yes	Open
473	57.860686326499625	-0.636976	-15.7193	2	19	17	0.81	0.25	-	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 -8.540kcal/mol

Ligand efficiency (LE) -0.3285kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -3.026

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

Heavy atom count 26HA

Physicochemical properties

Molecular weight 351.4Da

Lipinski: ≤ 500 Da

LogP (cLogP) 2.45

Lipinski: ≤ 5

Rotatable bonds 5

Conformational strain (MMFF94s)

Strain energy (ΔE) 21.56kcal/mol

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

Docked FF energy 51.66kcal/mol

Minimised FF energy 30.10kcal/mol

SASA & burial (FreeSASA)

not yet run

SASA has not been computed yet for this pose. Queue a background recompute to populate FreeSASA burial metrics without blocking the page.

KB_chagas_158