Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T22

L. donovani rab5a L. donovani

Ligand Z31681161

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 strong SASA done

Strain ΔE

50.8 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.86, Jaccard 0.69, H-bond role recall 0.82

Burial

91%

Hydrophobic fit

70%

Reason: strain 50.8 kcal/mol

strain ΔE 50.8 kcal/mol 4 protein-contact clashes 4 intramolecular clashes 62% of hydrophobic surface is solvent-exposed (10/16 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

Not classified (>100 mg/L)

Daphnia EC₅₀

Not classified (>100 mg/L)

Algae IC₅₀

Cat. 3 — Harmful (10–100 mg/L)

Bioaccum.

Not B (BCF≤2000)

Persistent

ADMET alerts (in-silico)

hERG Medium Ames Clear DILI Low

Molecular report

Full metrics ↗

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

✓ Excellent LE (-1.136 kcal/mol/HA) ✓ Good fit quality (FQ -10.47) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (91% SASA buried) ✓ Lipophilic contacts well-matched (70%) ✗ Extreme strain energy (50.8 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)

Score

-29.538

kcal/mol

-1.136

kcal/mol/HA

Fit Quality

-10.47

FQ (Leeson)

HAC

heavy atoms

396

LogP

2.51

cLogP

Final rank

4.5302

rank score

Inter norm

-1.173

normalised

Contacts

H-bonds 12

Strain ΔE

50.8 kcal/mol

SASA buried

91%

Lipo contact

70% BSA apolar/total

SASA unbound

643 Å²

Apolar buried

410 Å²

Interaction summary

HBD 2 HBA 7 HY 1 PI 1 CLASH 4

HBD/HBA · H-bonds (geometric)

HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 8.

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	18	Native recall	0.86
Jaccard	0.69	RMSD	-
HB strict	9	Strict recall	0.60
HB same residue+role	9	HB role recall	0.82
HB same residue	10	HB residue recall	0.91

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
387	4.530209122903041	-1.17314	-29.5381	12	23	18	0.86	0.82	-	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 -29.538kcal/mol

Ligand efficiency (LE) -1.1361kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -10.467

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

Heavy atom count 26HA

Physicochemical properties

Molecular weight 396.5Da

Lipinski: ≤ 500 Da

LogP (cLogP) 2.51

Lipinski: ≤ 5

Rotatable bonds 6

Conformational strain (MMFF94s)

Strain energy (ΔE) 50.84kcal/mol

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

Docked FF energy 27.54kcal/mol

Minimised FF energy -23.30kcal/mol

SASA & burial

✓ computed

SASA (unbound) 643.4Å²

Total solvent-accessible surface area of free ligand

BSA total 587.4Å²

Buried surface area upon binding

BSA apolar 409.8Å²

Hydrophobic contacts buried

BSA polar 177.6Å²

Polar contacts buried

Fraction buried 91.3%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 69.8%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -1314.1Å²

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 1368.5Å²

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

Complex non-polar SASA 493.9Å²

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