FAIRMol

OSA_Lib_26

Pose ID 14358 Compound 4468 Pose 120

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_26

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
26.0 kcal/mol
Protein clashes
4
Internal clashes
10
Native overlap
contact recall 0.76, Jaccard 0.70, H-bond role recall 0.18
Burial
82%
Hydrophobic fit
91%
Reason: 10 internal clashes
4 protein-contact clashes 10 intramolecular clashes 77% of hydrophobic surface is solvent-exposed (20/26 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 (-0.916 kcal/mol/HA) ✓ Good fit quality (FQ -9.01) ✓ Good H-bonds (5 bonds) ✓ Deep burial (82% SASA buried) ✓ Lipophilic contacts well-matched (91%) ✗ High strain energy (26.0 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (4) ✗ Many internal clashes (10)
Score
-29.308
kcal/mol
LE
-0.916
kcal/mol/HA
Fit Quality
-9.01
FQ (Leeson)
HAC
32
heavy atoms
MW
474
Da
LogP
2.21
cLogP
Final rank
0.8268
rank score
Inter norm
-0.968
normalised
Contacts
18
H-bonds 5
Strain ΔE
26.0 kcal/mol
SASA buried
82%
Lipo contact
91% BSA apolar/total
SASA unbound
723 Ų
Apolar buried
544 Ų

Interaction summary

HBD 1 HBA 4 HY 1 PI 1 CLASH 0

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
No clash · clashes detected for this pose.

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 overlap16Native recall0.76
Jaccard0.70RMSD-
HB strict3Strict recall0.20
HB same residue+role2HB role recall0.18
HB same residue2HB residue recall0.18

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
120 0.8267937110757335 -0.967616 -29.3078 5 18 16 0.76 0.18 - no Current
156 3.224744839420593 -0.803398 -26.3644 3 16 0 0.00 0.00 - no Open
165 3.8948059060109843 -0.81667 -24.3655 5 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 -29.308kcal/mol
Ligand efficiency (LE) -0.9159kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.007
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 32HA

Physicochemical properties
Molecular weight 474.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.21
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 26.03kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 178.05kcal/mol
Minimised FF energy 152.02kcal/mol

SASA & burial

✓ computed
SASA (unbound) 723.1Ų
Total solvent-accessible surface area of free ligand
BSA total 595.5Ų
Buried surface area upon binding
BSA apolar 544.0Ų
Hydrophobic contacts buried
BSA polar 51.5Ų
Polar contacts buried
Fraction buried 82.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 91.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1541.6Ų
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 498.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)