FAIRMol

OSA_Lib_99

Pose ID 14382 Compound 4635 Pose 144

DB fairmolDocking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds
Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
T22
L. donovani rab5a L. donovani
Ligand OSA_Lib_99

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
17.8 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.62, Jaccard 0.46, H-bond role recall 0.36
Burial
86%
Hydrophobic fit
90%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes 80% of hydrophobic surface is solvent-exposed (24/30 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.684 kcal/mol/HA) ✓ Good fit quality (FQ -6.84) ✓ Good H-bonds (4 bonds) ✓ Deep burial (86% SASA buried) ✓ Lipophilic contacts well-matched (90%) ✗ Moderate strain (17.8 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (9) ✗ Many internal clashes (18)
Score
-23.261
kcal/mol
LE
-0.684
kcal/mol/HA
Fit Quality
-6.84
FQ (Leeson)
HAC
34
heavy atoms
MW
454
Da
LogP
4.41
cLogP
Final rank
2.5912
rank score
Inter norm
-0.908
normalised
Contacts
20
H-bonds 7
Strain ΔE
17.8 kcal/mol
SASA buried
86%
Lipo contact
90% BSA apolar/total
SASA unbound
716 Ų
Apolar buried
555 Ų

Interaction summary

HBA 4 HY 2 PI 1 CLASH 4

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: permissive.
NameRAB5AContacts21
PoseOpen native poseHB0
IFP residues
ALA158 ALA24 ALA40 ASN126 ASN41 ASP129 GLN42 GLU21 GLU73 GLY23 GLY25 LEU130 LEU39 LYS127 LYS159 LYS26 PHE38 SER157 SER22 SER27 SER28
Current overlap13Native recall0.62
Jaccard0.46RMSD-
HB strict5Strict recall0.33
HB same residue+role4HB role recall0.36
HB same residue4HB residue recall0.36

Protein summary

165 residues
Protein targetT22Atoms2561
Residues165Chains1
Residue summaryLEU: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

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
144 2.591195616282818 -0.907912 -23.2607 7 20 13 0.62 0.36 - no Current
190 3.3153350278363396 -0.676736 -20.7995 2 16 0 0.00 0.00 - no Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -23.261kcal/mol
Ligand efficiency (LE) -0.6841kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.845
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 34HA

Physicochemical properties
Molecular weight 453.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.41
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 17.78kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 91.45kcal/mol
Minimised FF energy 73.67kcal/mol

SASA & burial

✓ computed
SASA (unbound) 715.7Ų
Total solvent-accessible surface area of free ligand
BSA total 613.8Ų
Buried surface area upon binding
BSA apolar 555.4Ų
Hydrophobic contacts buried
BSA polar 58.5Ų
Polar contacts buried
Fraction buried 85.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 90.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1530.9Ų
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 1368.5Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 494.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)