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 (-0.553 kcal/mol/HA) ✓ Good fit quality (FQ -5.38) ✗ Very high strain energy (36.1 kcal/mol) ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-17.130

kcal/mol

-0.553

kcal/mol/HA

Fit Quality

-5.38

FQ (Leeson)

HAC

heavy atoms

425

LogP

-0.02

cLogP

Strain ΔE

36.1 kcal/mol

SASA buried

computing…

Interaction summary

Collapsible panels

H-bonds 1 Hydrophobic 24 π–π 2 Clashes 7 Severe clashes 0

Final rank	5.648525438553069	Score	-17.1301
Inter norm	-0.684243	Intra norm	0.131658
Top1000	no	Excluded	no
Contacts	15	H-bonds	1
Artifact reason	geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 40.4
Residues	A:ASP116;A:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR117;A:THR335;A:TRP21;A:TYR110;A:VAL53

Protein summary

493 residues

Protein target	T18	Atoms	7550
Residues	493	Chains	1
Residue summary	VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:276; MET:221

Native ligand reference

★ reference

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

Name	6RB5	Contacts	13
Pose	Open native pose	H-bonds	0
IFP residues	A:ASP116; A:GLU18; A:GLY112; A:ILE106; A:LEU17; A:MET113; A:SER109; A:THR117; A:THR335; A:TRP21; A:TYR110; A:VAL53; A:VAL58
Current overlap	10	Native recall	0.77
Jaccard	0.56	RMSD	-
H-bond strict	0	Strict recall	-
H-bond same residue+role	0	Role recall	-
H-bond same residue	0	Residue recall	-

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
464	3.331875886747962	-1.00893	-28.7327	2	16	0	0.00	-	-	no	Open
463	3.5239281003939293	-0.985877	-27.0016	2	17	0	0.00	-	-	no	Open
601	3.8753993673636415	-0.666991	-21.3724	3	10	7	0.54	-	-	no	Open
462	3.885100682870104	-0.998568	-30.234	2	18	0	0.00	-	-	no	Open
603	4.614090978899602	-0.684838	-21.477	2	14	9	0.69	-	-	no	Open
602	5.3589720211604766	-0.664567	-15.3934	2	13	8	0.62	-	-	no	Open
604	5.648525438553069	-0.684243	-17.1301	1	15	10	0.77	-	-	no	Current
465	5.801963932520222	-1.01691	-29.1003	2	18	0	0.00	-	-	yes	Open
466	5.884674517372833	-1.00274	-24.959	2	18	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 -17.130kcal/mol

Ligand efficiency (LE) -0.5526kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -5.383

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

Heavy atom count 31HA

Physicochemical properties

Molecular weight 424.5Da

Lipinski: ≤ 500 Da

LogP (cLogP) -0.02

Lipinski: ≤ 5

Rotatable bonds 5

Conformational strain (MMFF94s)

Strain energy (ΔE) 36.12kcal/mol

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

Docked FF energy 60.92kcal/mol

Minimised FF energy 24.80kcal/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_173