Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T22

L. donovani rab5a L. donovani

Ligand KB_HAT_174

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 medium Native strong SASA done

Strain ΔE

28.9 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.71, Jaccard 0.58, H-bond role recall 0.36

Burial

86%

Hydrophobic fit

82%

Reason: no major geometry red flags detected

3 protein-contact clashes 3 intramolecular clashes

EcoTox / ADMET GDS: UNSAFE UL GreenDrugScore ML model

ECOscore

0.282

aquatic tox · BCF · biodeg.

GDS₃ (3-block)

0.362

ADMET + ECO + DL

ADMETscore (GDS)

0.355

absorption · distr. · metab.

DLscore

0.424

drug-likeness

P(SAFE)

0.07

GDS classification

ADMET alerts (in-silico)

hERG Medium Ames Clear DILI Low

Molecular report

Full metrics ↗

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

✓ Excellent LE (-0.930 kcal/mol/HA) ✓ Good fit quality (FQ -8.45) ✓ Good H-bonds (4 bonds) ✓ Deep burial (86% SASA buried) ✓ Lipophilic contacts well-matched (82%) ✗ High strain energy (28.9 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (10)

Score

-23.245

kcal/mol

-0.930

kcal/mol/HA

Fit Quality

-8.45

FQ (Leeson)

HAC

heavy atoms

347

LogP

3.90

cLogP

Final rank

1.8145

rank score

Inter norm

-1.207

normalised

Contacts

H-bonds 6

Strain ΔE

28.9 kcal/mol

SASA buried

86%

Lipo contact

82% BSA apolar/total

SASA unbound

600 Å²

Apolar buried

422 Å²

Interaction summary

HBA 4 HY 3 PI 1 CLASH 3

HBD/HBA · H-bonds (geometric)

HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.

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	RAB5A	Contacts	21
Pose	Open native pose	HB	0
IFP residues	ALA158 ALA24 ALA40 ASN126 ASN41 ASP129 GLN42 GLU21 GLU73 GLY23 GLY25 LEU130 LEU39 LYS127 LYS159 LYS26 PHE38 SER157 SER22 SER27 SER28
Current overlap	15	Native recall	0.71
Jaccard	0.58	RMSD	-
HB strict	5	Strict recall	0.33
HB same residue+role	4	HB role recall	0.36
HB same residue	4	HB residue recall	0.36

Protein summary

165 residues

Protein target	T22	Atoms	2561
Residues	165	Chains	1
Residue summary	LEU:363; LYS:242; ALA:231; ARG:214; ILE:190; GLU:180; VAL:144; SER:143; PHE:140; ASN:112; THR:112; TYR:105; GLN:102; ASP:96; GLY:77; TRP:48

All stored poses for this docking hit

Pose	Final rank	Inter norm	Score	HB	CT	CT overlap	CT recall	HB role rec.	RMSD	Excluded
83	1.8144715455515543	-1.20738	-23.2447	6	20	15	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 -23.245kcal/mol

Ligand efficiency (LE) -0.9298kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -8.453

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

Heavy atom count 25HA

Physicochemical properties

Molecular weight 347.4Da

Lipinski: ≤ 500 Da

LogP (cLogP) 3.90

Lipinski: ≤ 5

Rotatable bonds 3

Conformational strain (MMFF94s)

Strain energy (ΔE) 28.87kcal/mol

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

Docked FF energy 39.43kcal/mol

Minimised FF energy 10.56kcal/mol

SASA & burial

✓ computed

SASA (unbound) 600.5Å²

Total solvent-accessible surface area of free ligand

BSA total 513.6Å²

Buried surface area upon binding

BSA apolar 421.8Å²

Hydrophobic contacts buried

BSA polar 91.8Å²

Polar contacts buried

Fraction buried 85.5%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 82.1%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -1312.5Å²

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 1368.5Å²

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

Complex non-polar SASA 519.6Å²

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