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 (-0.612 kcal/mol/HA) ✓ Good fit quality (FQ -5.77) ✗ Very high strain energy (26.4 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-17.126

kcal/mol

-0.612

kcal/mol/HA

Fit Quality

-5.77

FQ (Leeson)

HAC

heavy atoms

379

LogP

3.88

cLogP

Strain ΔE

26.4 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, protein contact clashes, strain 26.4 kcal/mol

Interaction summary

Collapsible panels

H-bonds 0 Hydrophobic 24 π–π 3 Clashes 12 Severe clashes 0

Final rank	7.009278281295829	Score	-17.1261
Inter norm	-0.799223	Intra norm	0.187271
Top1000	no	Excluded	no
Contacts	16	H-bonds	0
Artifact reason	geometry warning; 12 clashes; 12 protein contact clashes; high strain Δ 38.0
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:TYR166;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	14	Native recall	0.67
Jaccard	0.61	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
455	4.1572585241914	-0.813165	-23.2031	0	17	15	0.71	-	no	Open
457	5.160862834348239	-0.849323	-18.9656	0	17	15	0.71	-	no	Open
459	6.721356374221888	-0.809363	-24.8647	0	18	16	0.76	-	no	Open
454	7.009278281295829	-0.799223	-17.1261	0	16	14	0.67	-	no	Current
456	6.432749159665325	-0.749986	-16.6888	1	18	15	0.71	-	yes	Open
458	56.597764031629	-0.765945	-11.5585	0	16	14	0.67	-	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 -17.126kcal/mol

Ligand efficiency (LE) -0.6116kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -5.774

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

Heavy atom count 28HA

Physicochemical properties

Molecular weight 379.4Da

Lipinski: ≤ 500 Da

LogP (cLogP) 3.88

Lipinski: ≤ 5

Rotatable bonds 6

Conformational strain (MMFF94s)

Strain energy (ΔE) 26.37kcal/mol

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

Docked FF energy 146.47kcal/mol

Minimised FF energy 120.10kcal/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_94