Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T10

L. infantum R5P L. infantum

Ligand KB_chagas_42

3D complex viewer

Strict H-bonds Permissive H-bonds

Viewer legend

Protein receptor

Pocket residues

Cofactor context

Docked ligand

Overall assessment

Reject SASA cached

Promising but geometrically suspicious

Binding strong Geometry low Native mixed SASA done

Strain ΔE

49.5 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.53, Jaccard 0.41, H-bond role recall 0.36

Burial

63%

Hydrophobic fit

68%

Reason: strain 49.5 kcal/mol

strain ΔE 49.5 kcal/mol 2 protein-contact clashes 48% of hydrophobic surface appears solvent-exposed (10/21 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

EcoTox / ADMET In-silico prediction only

Fish LC₅₀

Not classified (>100 mg/L)

Daphnia EC₅₀

Not classified (>100 mg/L)

Algae IC₅₀

Not classified (>100 mg/L)

Bioaccum.

Not B (BCF≤2000)

Persistent

ADMET alerts (in-silico)

hERG Low Ames Clear DILI Low

Molecular report

Full metrics ↗

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

✓ Excellent LE (-0.784 kcal/mol/HA) ✓ Good fit quality (FQ -7.57) ✓ Strong H-bond network (8 bonds) ✓ Good burial (63% SASA buried) ✓ Lipophilic contacts well-matched (68%) ✗ Extreme strain energy (49.5 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)

Score

-23.533

kcal/mol

-0.784

kcal/mol/HA

Fit Quality

-7.57

FQ (Leeson)

HAC

heavy atoms

448

LogP

1.71

cLogP

Final rank

4.7542

rank score

Inter norm

-0.804

normalised

Contacts

H-bonds 11

Strain ΔE

49.5 kcal/mol

SASA buried

63%

Lipo contact

68% BSA apolar/total

SASA unbound

709 Å²

Apolar buried

304 Å²

Interaction summary

HBA 8 HY 2 PI 2 CLASH 2

HBD/HBA · H-bonds (geometric)

HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.

PI · π–π interactions

Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes

Native ligand reference

★ reference

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

Name	6FXW	Contacts	17
Pose	Open native pose	HB	0
IFP residues	ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 THR74 TYR49
Current overlap	9	Native recall	0.53
Jaccard	0.41	RMSD	-
HB strict	6	Strict recall	0.46
HB same residue+role	4	HB role recall	0.36
HB same residue	5	HB residue recall	0.45

Protein summary

155 residues

Protein target	T10	Atoms	4590
Residues	155	Chains	1
Residue summary	ILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140

All stored poses for this docking hit

Pose	Final rank	Inter norm	Score	HB	CT	CT overlap	CT recall	HB role rec.	RMSD	Excluded
133	1.896018766890351	-0.842671	-22.7145	5	19	0	0.00	0.00	-	no	Open
92	4.754222314937877	-0.80405	-23.5334	11	14	9	0.53	0.36	-	no	Current

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.

✓ Metrics available

Scoring & efficiency

Docking score -23.533kcal/mol

Ligand efficiency (LE) -0.7844kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -7.567

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

Heavy atom count 30HA

Physicochemical properties

Molecular weight 447.6Da

Lipinski: ≤ 500 Da

LogP (cLogP) 1.71

Lipinski: ≤ 5

Rotatable bonds 7

Conformational strain (MMFF94s)

Strain energy (ΔE) 49.45kcal/mol

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

Docked FF energy 113.87kcal/mol

Minimised FF energy 64.42kcal/mol

SASA & burial

✓ computed

SASA (unbound) 708.7Å²

Total solvent-accessible surface area of free ligand

BSA total 444.4Å²

Buried surface area upon binding

BSA apolar 303.6Å²

Hydrophobic contacts buried

BSA polar 140.8Å²

Polar contacts buried

Fraction buried 62.7%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 68.3%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -2308.9Å²

SASA_nonpolar(complex) − SASA_nonpolar(receptor) − SASA_nonpolar(ligand free). Negative = non-polar surface buried upon binding. Requires full polarity-decomposed SASA computation.

Receptor non-polar SASA 2417.4Å²

Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)

Complex non-polar SASA 671.0Å²

Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)