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.

✓ Excellent LE (-0.524 kcal/mol/HA) ✓ Good fit quality (FQ -4.70) ✗ Very high strain energy (30.8 kcal/mol) ✗ Geometry warnings ℹ SASA not computed

Score

-12.579

kcal/mol

-0.524

kcal/mol/HA

Fit Quality

-4.70

FQ (Leeson)

HAC

heavy atoms

321

LogP

2.17

cLogP

Strain ΔE

30.8 kcal/mol

SASA buried

computing…

Overall: Promising but geometrically suspicious

Binding evidence: strong

Native-like contacts: strong

Ligand efficiency: excellent

Geometry reliability: low

Reason: geometry warning, clashes, strain 30.8 kcal/mol

Interaction summary

Collapsible panels

H-bonds 2 Hydrophobic 24 π–π 3 Clashes 7 Severe clashes 1

Final rank	5.730656184982296	Score	-12.5792
Inter norm	-0.836334	Intra norm	0.312201
Top1000	no	Excluded	yes
Contacts	14	H-bonds	2
Artifact reason	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 27.1
Residues	A:ALA34;A:ARG100;A:ARG59;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:THR86;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	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

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	RMSD	Excluded
576	2.6237375765059507	-0.93282	-24.0238	3	12	0	0.00	-	no	Open
778	3.1110261312777627	-0.925631	-21.4293	1	14	0	0.00	-	no	Open
460	3.1267889656501793	-0.982777	-23.5247	1	16	14	0.67	-	no	Open
777	3.3069864070798087	-1.07038	-23.6945	3	16	0	0.00	-	no	Open
578	3.821904492519729	-0.893133	-16.4562	3	14	0	0.00	-	no	Open
461	5.730656184982296	-0.836334	-12.5792	2	14	12	0.57	-	yes	Current
577	6.796143925751116	-0.837595	-18.8402	4	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 -12.579kcal/mol

Ligand efficiency (LE) -0.5241kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -4.697

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

Heavy atom count 24HA

Physicochemical properties

Molecular weight 321.4Da

Lipinski: ≤ 500 Da

LogP (cLogP) 2.17

Lipinski: ≤ 5

Rotatable bonds 3

Conformational strain (MMFF94s)

Strain energy (ΔE) 30.76kcal/mol

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

Docked FF energy 38.46kcal/mol

Minimised FF energy 7.70kcal/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_112