FAIRMol

OSA_Lib_54

Pose ID 14370 Compound 5534 Pose 132

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_54

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
59.8 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.62, Jaccard 0.48, H-bond role recall 0.27
Burial
87%
Hydrophobic fit
91%
Reason: strain 59.8 kcal/mol
strain ΔE 59.8 kcal/mol 2 protein-contact clashes 54% of hydrophobic surface appears solvent-exposed (14/26 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 (-0.651 kcal/mol/HA) ✓ Good fit quality (FQ -6.28) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (87% SASA buried) ✓ Lipophilic contacts well-matched (91%) ✗ Extreme strain energy (59.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (18)
Score
-19.522
kcal/mol
LE
-0.651
kcal/mol/HA
Fit Quality
-6.28
FQ (Leeson)
HAC
30
heavy atoms
MW
407
Da
LogP
1.94
cLogP
Final rank
3.9721
rank score
Inter norm
-1.157
normalised
Contacts
19
H-bonds 10
Strain ΔE
59.8 kcal/mol
SASA buried
87%
Lipo contact
91% BSA apolar/total
SASA unbound
688 Ų
Apolar buried
544 Ų

Interaction summary

HBD 2 HBA 4 HY 4 PI 1 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 5.

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
Jaccard0.48RMSD-
HB strict5Strict recall0.33
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
132 3.972095589480682 -1.15682 -19.5218 10 19 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 -19.522kcal/mol
Ligand efficiency (LE) -0.6507kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.277
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 406.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.94
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 59.78kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 177.34kcal/mol
Minimised FF energy 117.55kcal/mol

SASA & burial

✓ computed
SASA (unbound) 687.6Ų
Total solvent-accessible surface area of free ligand
BSA total 597.1Ų
Buried surface area upon binding
BSA apolar 543.8Ų
Hydrophobic contacts buried
BSA polar 53.3Ų
Polar contacts buried
Fraction buried 86.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 91.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1503.5Ų
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 499.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)