Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T10

L. infantum R5P L. infantum

Ligand ulfkktlib_2500

3D complex viewer

Strict H-bonds Permissive H-bonds

Viewer legend

Protein receptor

Pocket residues

Cofactor context

Docked ligand

Overall assessment

Weak SASA cached

Weak or marginal quality

Binding strong Geometry high Native strong SASA done

Strain ΔE

11.9 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.71, Jaccard 0.67, H-bond role recall 0.36

Burial

71%

Hydrophobic fit

88%

Reason: no major geometry red flags detected

1 protein-contact 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. 1 — Very toxic (≤1 mg/L)

Daphnia EC₅₀

Cat. 1 — Very toxic (≤1 mg/L)

Algae IC₅₀

Cat. 1 — Very toxic (≤1 mg/L)

Bioaccum.

Not B (BCF≤2000)

Persistent

ADMET alerts (in-silico)

hERG Low Ames Alert DILI Low

Molecular report

Full metrics ↗

Weak Marginal quality. Consider only alongside better-scoring alternatives.

✓ Excellent LE (-1.071 kcal/mol/HA) ✓ Good fit quality (FQ -9.13) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (88%) ✗ Moderate strain (11.9 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)

Score

-22.485

kcal/mol

-1.071

kcal/mol/HA

Fit Quality

-9.13

FQ (Leeson)

HAC

heavy atoms

278

LogP

4.97

cLogP

Final rank

2.5728

rank score

Inter norm

-1.194

normalised

Contacts

H-bonds 8

Strain ΔE

11.9 kcal/mol

SASA buried

71%

Lipo contact

88% BSA apolar/total

SASA unbound

532 Å²

Apolar buried

332 Å²

Interaction summary

HBD 1 HBA 5 HY 2 PI 1 CLASH 1

HBD/HBA · H-bonds (geometric)

HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.

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	12	Native recall	0.71
Jaccard	0.67	RMSD	-
HB strict	4	Strict recall	0.31
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
135	2.57277519422154	-1.19417	-22.4849	8	13	12	0.71	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 -22.485kcal/mol

Ligand efficiency (LE) -1.0707kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -9.133

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

Heavy atom count 21HA

Physicochemical properties

Molecular weight 278.3Da

Lipinski: ≤ 500 Da

LogP (cLogP) 4.97

Lipinski: ≤ 5

Rotatable bonds 4

Conformational strain (MMFF94s)

Strain energy (ΔE) 11.95kcal/mol

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

Docked FF energy 81.90kcal/mol

Minimised FF energy 69.96kcal/mol

SASA & burial

✓ computed

SASA (unbound) 531.7Å²

Total solvent-accessible surface area of free ligand

BSA total 379.4Å²

Buried surface area upon binding

BSA apolar 332.1Å²

Hydrophobic contacts buried

BSA polar 47.3Å²

Polar contacts buried

Fraction buried 71.4%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 87.5%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -2217.0Å²

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 684.9Å²

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