Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T10

L. infantum R5P L. infantum

Ligand OSA_Lib_217

3D complex viewer

Strict H-bonds Permissive H-bonds

Viewer legend

Protein receptor

Pocket residues

Cofactor context

Docked ligand

Overall assessment

Reject SASA cached

Likely artefact or unreliable pose

Binding strong Geometry medium Native strong SASA done

Strain ΔE

34.7 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.82, Jaccard 0.78, H-bond role recall 0.36

Burial

58%

Hydrophobic fit

93%

Reason: no major geometry red flags detected

1 protein-contact clashes 65% of hydrophobic surface is solvent-exposed (22/34 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.

EcoTox / ADMET In-silico prediction only

Fish LC₅₀

Cat. 2 — Toxic (1–10 mg/L)

Daphnia EC₅₀

Cat. 2 — Toxic (1–10 mg/L)

Algae IC₅₀

Cat. 2 — Toxic (1–10 mg/L)

Bioaccum.

Not B (BCF≤2000)

Persistent

ADMET alerts (in-silico)

hERG High Ames Clear DILI Risk

Molecular report

Full metrics ↗

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

✓ Excellent LE (-0.517 kcal/mol/HA) ✓ Good fit quality (FQ -5.36) ✓ Strong H-bond network (7 bonds) ✓ Good burial (58% SASA buried) ✓ Lipophilic contacts well-matched (93%) ✗ Very high strain energy (34.7 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (7) ✗ Many internal clashes (19)

Score

-20.155

kcal/mol

-0.517

kcal/mol/HA

Fit Quality

-5.36

FQ (Leeson)

HAC

heavy atoms

531

LogP

4.11

cLogP

Final rank

2.6045

rank score

Inter norm

-0.637

normalised

Contacts

H-bonds 7

Strain ΔE

34.7 kcal/mol

SASA buried

58%

Lipo contact

93% BSA apolar/total

SASA unbound

859 Å²

Apolar buried

464 Å²

Interaction summary

HBA 7 HY 4 PI 1 CLASH 1

HBD/HBA · H-bonds (geometric)

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

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	14	Native recall	0.82
Jaccard	0.78	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
108	2.604528588417781	-0.63714	-20.1553	7	15	14	0.82	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 -20.155kcal/mol

Ligand efficiency (LE) -0.5168kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -5.363

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

Heavy atom count 39HA

Physicochemical properties

Molecular weight 530.8Da

Lipinski: ≤ 500 Da

LogP (cLogP) 4.11

Lipinski: ≤ 5

Rotatable bonds 8

Conformational strain (MMFF94s)

Strain energy (ΔE) 34.72kcal/mol

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

Docked FF energy 139.68kcal/mol

Minimised FF energy 104.97kcal/mol

SASA & burial

✓ computed

SASA (unbound) 859.2Å²

Total solvent-accessible surface area of free ligand

BSA total 498.9Å²

Buried surface area upon binding

BSA apolar 463.9Å²

Hydrophobic contacts buried

BSA polar 35.0Å²

Polar contacts buried

Fraction buried 58.1%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 93.0%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -2546.3Å²

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 695.4Å²

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