FAIRMol

OHD_Babesia_16

Pose ID 7488 Compound 3964 Pose 36

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
T12
T. brucei R5P T. brucei
Ligand OHD_Babesia_16
PDB6FXS↗

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
38.9 kcal/mol
Protein clashes
8
Internal clashes
8
Native overlap
contact recall 0.94, Jaccard 0.71, H-bond role recall 0.40
Burial
74%
Hydrophobic fit
72%
Reason: 8 internal clashes
8 protein-contact clashes 8 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.880 kcal/mol/HA) ✓ Good fit quality (FQ -8.95) ✓ Strong H-bond network (12 bonds) ✓ Deep burial (74% SASA buried) ✓ Lipophilic contacts well-matched (72%) ✗ Very high strain energy (38.9 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (23)
Score
-31.692
kcal/mol
LE
-0.880
kcal/mol/HA
Fit Quality
-8.95
FQ (Leeson)
HAC
36
heavy atoms
MW
498
Da
LogP
1.02
cLogP
Strain ΔE
38.9 kcal/mol
SASA buried
74%
Lipo contact
72% BSA apolar/total
SASA unbound
690 Ų
Apolar buried
367 Ų

Interaction summary

HB 12 HY 11 PI 2 CLASH 8

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes
Final rank7.171Score-31.692
Inter norm-0.911Intra norm0.029
Top1000noExcludedno
Contacts20H-bonds12
Artifact reasongeometry warning; 23 clashes; 3 protein clashes; high strain Δ 38.9
Residues
ALA102 ARG140 ARG144 ASN106 HIS105 HIS141 MET101 TYR97 ARG116 ASP13 CYS72 GLY73 GLY75 GLY77 HIS14 ILE15 ILE76 SER74 TYR49 VAL47

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name6FXSContacts16
PoseOpen native poseHB0
IFP residues
ARG140 ARG144 ASN106 HIS105 HIS141 ARG46 ASP13 CYS72 GLY73 GLY75 GLY77 HIS14 ILE15 ILE76 SER74 TYR49
Current overlap15Native recall0.94
Jaccard0.71RMSD-
HB strict4Strict recall0.33
HB same residue+role4HB role recall0.40
HB same residue7HB residue recall0.70

Protein summary

302 residues
Protein targetT12Atoms4598
Residues302Chains2
Residue summaryARG:576; ILE:456; VAL:448; GLU:360; ALA:340; LEU:304; TYR:252; HIS:204; PRO:196; THR:196; GLY:182; LYS:176; ASP:168; PHE:160; MET:153; SER:121

Receptor context

1 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 1 Excluded HETATM 0
Kept cofactors / ions
A:CSD72

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
15 4.100530565367782 -0.934999 -32.8827 8 21 0 0.00 0.00 - no Open
36 7.170999438857857 -0.91144 -31.6917 12 20 15 0.94 0.40 - 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 -31.692kcal/mol
Ligand efficiency (LE) -0.8803kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.947
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 36HA

Physicochemical properties
Molecular weight 497.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.02
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 38.92kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 118.65kcal/mol
Minimised FF energy 79.73kcal/mol

SASA & burial

✓ computed
SASA (unbound) 689.5Ų
Total solvent-accessible surface area of free ligand
BSA total 511.9Ų
Buried surface area upon binding
BSA apolar 366.7Ų
Hydrophobic contacts buried
BSA polar 145.2Ų
Polar contacts buried
Fraction buried 74.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 71.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2153.4Ų
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 2454.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 827.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)