FAIRMol

OHD_Babesia_19

Pose ID 10882 Compound 646 Pose 39

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
T17
T. brucei TR (Doorstop site) T. brucei Doorstop site
Ligand OHD_Babesia_19
PDB5S9T↗

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
47.9 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.83, Jaccard 0.45, H-bond role recall 0.00
Burial
77%
Hydrophobic fit
75%
Reason: strain 47.9 kcal/mol
strain ΔE 47.9 kcal/mol 5 protein-contact clashes 5 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.628 kcal/mol/HA) ✓ Good fit quality (FQ -6.39) ✓ Good H-bonds (4 bonds) ✓ Deep burial (77% SASA buried) ✓ Lipophilic contacts well-matched (75%) ✗ Extreme strain energy (47.9 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (21)
Score
-22.621
kcal/mol
LE
-0.628
kcal/mol/HA
Fit Quality
-6.39
FQ (Leeson)
HAC
36
heavy atoms
MW
499
Da
LogP
0.30
cLogP
Final rank
4.2006
rank score
Inter norm
-0.777
normalised
Contacts
20
H-bonds 7
Strain ΔE
47.9 kcal/mol
SASA buried
77%
Lipo contact
75% BSA apolar/total
SASA unbound
738 Ų
Apolar buried
430 Ų

Interaction summary

HBD 2 HBA 2 HY 5 PI 1 CLASH 5

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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: strict.
Name5S9TContacts12
PoseOpen native poseHB0
IFP residues
ALA365 ARG228 ARG331 GLY229 LEU332 LEU334 MET333 PHE198 PHE230 SER364 THR374 VAL366
Current overlap10Native recall0.83
Jaccard0.45RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

1033 residues
Protein targetT17Atoms15160
Residues1033Chains2
Residue summaryVAL:1536; LEU:1387; LYS:1386; ILE:1064; GLU:900; THR:868; ARG:816; PHE:800; ALA:780; ASN:700; PRO:686; GLY:672; SER:616; TYR:588; ASP:528; MET:408

Receptor context

2 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 2 Excluded HETATM 0
Kept cofactors / ions
A:FAD501 B:FAD501

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
44 1.452976274811799 -0.937992 -32.885 6 17 0 0.00 0.00 - no Open
39 4.200642631864899 -0.776532 -22.6213 7 20 10 0.83 0.00 - no Current
48 4.703585773444064 -0.844561 -30.2249 6 19 0 0.00 0.00 - no Open
37 4.758837592640915 -0.748282 -30.1587 4 16 0 0.00 0.00 - no Open
18 4.863072999448453 -0.815571 -27.29 9 18 0 0.00 0.00 - no Open
25 4.869203347635882 -0.719158 -17.5583 9 14 0 0.00 0.00 - no Open
23 5.554151874370524 -0.890878 -28.0561 10 20 0 0.00 0.00 - no Open
24 5.904580313916113 -0.711855 -22.6477 7 12 0 0.00 0.00 - no Open
27 7.654408270481058 -0.885409 -26.0831 10 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 -22.621kcal/mol
Ligand efficiency (LE) -0.6284kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.387
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 36HA

Physicochemical properties
Molecular weight 498.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.30
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 47.94kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 112.23kcal/mol
Minimised FF energy 64.29kcal/mol

SASA & burial

✓ computed
SASA (unbound) 738.1Ų
Total solvent-accessible surface area of free ligand
BSA total 571.5Ų
Buried surface area upon binding
BSA apolar 430.4Ų
Hydrophobic contacts buried
BSA polar 141.2Ų
Polar contacts buried
Fraction buried 77.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 75.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6560.3Ų
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 8063.1Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 2074.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)