FAIRMol

OHD_Babesia_23

Pose ID 8149 Compound 1309 Pose 19

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
T13
T. brucei ODC (Active site) T. brucei Active site
Ligand OHD_Babesia_23
PDB1F3T↗

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
66.8 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.84, Jaccard 0.64, H-bond role recall 0.29
Burial
76%
Hydrophobic fit
81%
Reason: strain 66.8 kcal/mol
strain ΔE 66.8 kcal/mol 5 protein-contact clashes 5 intramolecular clashes 36% of hydrophobic surface appears solvent-exposed (9/25 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 (-0.513 kcal/mol/HA) ✓ Good fit quality (FQ -5.17) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (76% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ Extreme strain energy (66.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-17.941
kcal/mol
LE
-0.513
kcal/mol/HA
Fit Quality
-5.17
FQ (Leeson)
HAC
35
heavy atoms
MW
485
Da
LogP
-0.78
cLogP
Final rank
4.6723
rank score
Inter norm
-0.803
normalised
Contacts
22
H-bonds 10
Strain ΔE
66.8 kcal/mol
SASA buried
76%
Lipo contact
81% BSA apolar/total
SASA unbound
777 Ų
Apolar buried
478 Ų

Interaction summary

HBD 4 HBA 3 HY 5 PI 3 CLASH 5

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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: strict.
Name1F3TContacts19
PoseOpen native poseHB0
IFP residues
ALA111 ALA67 ARG154 ARG277 ASP332 ASP88 CYS70 GLU274 GLY236 GLY237 GLY276 HIS197 LYS69 PHE238 PRO275 SER200 TYR278 TYR331 TYR389
Current overlap16Native recall0.84
Jaccard0.64RMSD-
HB strict3Strict recall0.33
HB same residue+role2HB role recall0.29
HB same residue3HB residue recall0.43

Protein summary

411 residues
Protein targetT13Atoms6340
Residues411Chains1
Residue summaryVAL:624; LEU:551; LYS:506; ARG:480; PHE:460; ILE:418; ASP:348; GLU:332; THR:322; TYR:315; PRO:308; ALA:290; SER:264; GLY:224; ASN:210; GLN:170

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
25 1.775143681469506 -0.901719 -26.0699 10 22 0 0.00 0.00 - no Open
38 2.5926091305120327 -0.809493 -24.9885 5 20 0 0.00 0.00 - no Open
42 3.851281557728956 -0.659197 -22.2462 8 19 0 0.00 0.00 - no Open
19 4.6723063294746465 -0.803277 -17.9408 10 22 16 0.84 0.29 - no Current
40 4.800398953533007 -0.720357 -19.3464 9 16 0 0.00 0.00 - no Open
30 4.926155252400977 -0.669361 -19.2853 7 17 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 -17.941kcal/mol
Ligand efficiency (LE) -0.5126kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.170
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 35HA

Physicochemical properties
Molecular weight 484.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) -0.78
Lipinski: ≤ 5
Rotatable bonds 14

Conformational strain (MMFF94s)
Strain energy (ΔE) 66.81kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 228.88kcal/mol
Minimised FF energy 162.07kcal/mol

SASA & burial

✓ computed
SASA (unbound) 777.2Ų
Total solvent-accessible surface area of free ligand
BSA total 588.0Ų
Buried surface area upon binding
BSA apolar 478.1Ų
Hydrophobic contacts buried
BSA polar 109.9Ų
Polar contacts buried
Fraction buried 75.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 81.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2709.6Ų
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 3461.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1395.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)