FAIRMol

OSA_Lib_209

Pose ID 14391 Compound 5473 Pose 153

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_209

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Likely artefact or unreliable pose
Binding strong Geometry medium Native strong SASA done
Strain ΔE
30.5 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.62, Jaccard 0.52, H-bond role recall 0.27
Burial
83%
Hydrophobic fit
91%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes 50% of hydrophobic surface appears solvent-exposed (12/24 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.986 kcal/mol/HA) ✓ Good fit quality (FQ -9.41) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (83% SASA buried) ✓ Lipophilic contacts well-matched (91%) ✗ Very high strain energy (30.5 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (9) ✗ Many internal clashes (15)
Score
-28.580
kcal/mol
LE
-0.986
kcal/mol/HA
Fit Quality
-9.41
FQ (Leeson)
HAC
29
heavy atoms
MW
430
Da
LogP
4.92
cLogP
Final rank
2.1916
rank score
Inter norm
-1.035
normalised
Contacts
17
H-bonds 7
Strain ΔE
30.5 kcal/mol
SASA buried
83%
Lipo contact
91% BSA apolar/total
SASA unbound
664 Ų
Apolar buried
497 Ų

Interaction summary

HBD 1 HBA 5 HY 4 PI 0 CLASH 4

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 4.

PI · π–π interactions
No pi · π–π interactions detected for this pose.

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
Jaccard0.52RMSD-
HB strict4Strict recall0.27
HB same residue+role3HB role recall0.27
HB same residue3HB residue recall0.27

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
153 2.191554315643203 -1.03493 -28.58 7 17 13 0.62 0.27 - 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 -28.580kcal/mol
Ligand efficiency (LE) -0.9855kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.408
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 430.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.92
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 30.50kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 97.43kcal/mol
Minimised FF energy 66.93kcal/mol

SASA & burial

✓ computed
SASA (unbound) 664.3Ų
Total solvent-accessible surface area of free ligand
BSA total 548.8Ų
Buried surface area upon binding
BSA apolar 497.3Ų
Hydrophobic contacts buried
BSA polar 51.4Ų
Polar contacts buried
Fraction buried 82.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 90.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1463.6Ų
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 517.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)