FAIRMol

OHD_Babesia_19

Pose ID 13583 Compound 646 Pose 25

DB SELECTIONDocking 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
T21
T. cruzi R5P T. cruzi
Ligand OHD_Babesia_19
PDB3K7O↗

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
44.9 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.71, Jaccard 0.56, H-bond role recall 0.33
Burial
68%
Hydrophobic fit
80%
Reason: strain 44.9 kcal/mol
strain ΔE 44.9 kcal/mol 3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.488 kcal/mol/HA) ✓ Good fit quality (FQ -4.96) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (68% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ Extreme strain energy (44.9 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (23)
Score
-17.558
kcal/mol
LE
-0.488
kcal/mol/HA
Fit Quality
-4.96
FQ (Leeson)
HAC
36
heavy atoms
MW
499
Da
LogP
0.30
cLogP
Strain ΔE
44.9 kcal/mol
SASA buried
68%
Lipo contact
80% BSA apolar/total
SASA unbound
721 Ų
Apolar buried
393 Ų

Interaction summary

HB 9 HY 4 PI 1 CLASH 3

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 rank4.869Score-17.558
Inter norm-0.719Intra norm0.231
Top1000noExcludedno
Contacts14H-bonds9
Artifact reasongeometry warning; 23 clashes; 2 protein clashes; high strain Δ 44.9
Residues
ARG137 ARG141 HIS102 TYR94 ARG113 ASP10 ASP45 CYS69 GLY70 HIS11 PRO12 SER43 SER71 TYR46

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name3K7OContacts14
PoseOpen native poseHB0
IFP residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER71 TYR46
Current overlap10Native recall0.71
Jaccard0.56RMSD-
HB strict4Strict recall0.33
HB same residue+role3HB role recall0.33
HB same residue3HB residue recall0.38

Protein summary

305 residues
Protein targetT21Atoms4646
Residues305Chains2
Residue summaryARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112

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 0 0.00 0.00 - no Open
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 10 0.71 0.33 - no Current
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 -17.558kcal/mol
Ligand efficiency (LE) -0.4877kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -4.957
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) 44.87kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 109.38kcal/mol
Minimised FF energy 64.51kcal/mol

SASA & burial

✓ computed
SASA (unbound) 721.5Ų
Total solvent-accessible surface area of free ligand
BSA total 491.2Ų
Buried surface area upon binding
BSA apolar 393.5Ų
Hydrophobic contacts buried
BSA polar 97.8Ų
Polar contacts buried
Fraction buried 68.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 80.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2272.9Ų
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 2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 774.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)