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 (-0.426 kcal/mol/HA) ✓ Good fit quality (FQ -4.15) ✗ Very high strain energy (38.2 kcal/mol) ✗ Geometry warnings ℹ SASA not computed

Score

-13.212

kcal/mol

-0.426

kcal/mol/HA

Fit Quality

-4.15

FQ (Leeson)

HAC

heavy atoms

436

LogP

2.17

cLogP

Strain ΔE

38.2 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 38.2 kcal/mol

Interaction summary

Collapsible panels

H-bonds 1 Hydrophobic 24 π–π 4 Clashes 12 Severe clashes 3

Final rank	12.866752101695225	Score	-13.2117
Inter norm	-0.765296	Intra norm	0.339085
Top1000	no	Excluded	yes
Contacts	19	H-bonds	1
Artifact reason	excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 63.1
Residues	A:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;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	0.67	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
426	7.712397172250247	-0.779039	-17.3203	2	18	15	0.71	-	no	Open
428	8.604506423616215	-0.762379	-16.8497	2	20	16	0.76	-	no	Open
430	9.650350101095546	-0.659056	-13.0915	2	18	15	0.71	-	yes	Open
427	12.866752101695225	-0.765296	-13.2117	1	19	16	0.76	-	yes	Current
425	14.089912698693773	-0.831631	-5.19741	1	19	17	0.81	-	yes	Open
429	60.81639380402895	-0.685899	-13.666	1	18	15	0.71	-	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 -13.212kcal/mol

Ligand efficiency (LE) -0.4262kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -4.152

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

Heavy atom count 31HA

Physicochemical properties

Molecular weight 435.9Da

Lipinski: ≤ 500 Da

LogP (cLogP) 2.17

Lipinski: ≤ 5

Rotatable bonds 5

Conformational strain (MMFF94s)

Strain energy (ΔE) 38.20kcal/mol

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

Docked FF energy 107.84kcal/mol

Minimised FF energy 69.64kcal/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_17