Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T10

L. infantum R5P L. infantum

Ligand Z56762757

3D complex viewer

Strict H-bonds Permissive H-bonds

Viewer legend

Protein receptor

Pocket residues

Cofactor context

Docked ligand

Overall assessment

Promising SASA cached

Promising and worth follow-up

Binding strong Geometry medium Native strong SASA done

Strain ΔE

7.4 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.65, Jaccard 0.61, H-bond role recall 0.36

Burial

70%

Hydrophobic fit

71%

Reason: no major geometry red flags detected

4 protein-contact clashes 4 intramolecular clashes 59% of hydrophobic surface appears solvent-exposed (10/17 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

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 Medium Ames Clear DILI Low

Molecular report

Full metrics ↗

Promising Reasonable quality metrics. Warrants further investigation.

✓ Low conformational strain (7.4 kcal/mol) ✓ Excellent LE (-1.094 kcal/mol/HA) ✓ Good fit quality (FQ -9.49) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (70% SASA buried) ✓ Lipophilic contacts well-matched (71%) ✗ Geometry warnings ✗ Internal clashes (6)

Score

-24.059

kcal/mol

-1.094

kcal/mol/HA

Fit Quality

-9.49

FQ (Leeson)

HAC

heavy atoms

303

LogP

3.68

cLogP

Final rank

2.7663

rank score

Inter norm

-1.111

normalised

Contacts

H-bonds 9

Strain ΔE

7.4 kcal/mol

SASA buried

70%

Lipo contact

71% BSA apolar/total

SASA unbound

512 Å²

Apolar buried

253 Å²

Interaction summary

HBD 1 HBA 5 HY 2 PI 2 CLASH 4

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	11	Native recall	0.65
Jaccard	0.61	RMSD	-
HB strict	5	Strict recall	0.38
HB same residue+role	4	HB role recall	0.36
HB same residue	4	HB residue recall	0.36

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
365	2.766285213830453	-1.1111	-24.0586	9	12	11	0.65	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 -24.059kcal/mol

Ligand efficiency (LE) -1.0936kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -9.494

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

Heavy atom count 22HA

Physicochemical properties

Molecular weight 303.4Da

Lipinski: ≤ 500 Da

LogP (cLogP) 3.68

Lipinski: ≤ 5

Rotatable bonds 1

Conformational strain (MMFF94s)

Strain energy (ΔE) 7.41kcal/mol

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

Docked FF energy 26.30kcal/mol

Minimised FF energy 18.89kcal/mol

SASA & burial

✓ computed

SASA (unbound) 511.9Å²

Total solvent-accessible surface area of free ligand

BSA total 357.9Å²

Buried surface area upon binding

BSA apolar 253.1Å²

Hydrophobic contacts buried

BSA polar 104.8Å²

Polar contacts buried

Fraction buried 69.9%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 70.7%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -2116.1Å²

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 673.6Å²

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