FAIRMol

OHD_TbNat_18

Pose ID 13603 Compound 2204 Pose 45

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
T21
T. cruzi R5P T. cruzi
Ligand OHD_TbNat_18
PDB3K7O↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry medium Native strong SASA done
Strain ΔE
17.3 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 1.00, Jaccard 0.88, H-bond role recall 0.44
Burial
84%
Hydrophobic fit
72%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.282 kcal/mol/HA) ✓ Good fit quality (FQ -10.72) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (84% SASA buried) ✓ Lipophilic contacts well-matched (72%) ✗ Moderate strain (17.3 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-25.634
kcal/mol
LE
-1.282
kcal/mol/HA
Fit Quality
-10.72
FQ (Leeson)
HAC
20
heavy atoms
MW
270
Da
LogP
2.58
cLogP
Final rank
3.6208
rank score
Inter norm
-1.332
normalised
Contacts
16
H-bonds 11
Strain ΔE
17.3 kcal/mol
SASA buried
84%
Lipo contact
72% BSA apolar/total
SASA unbound
462 Ų
Apolar buried
279 Ų

Interaction summary

HBD 2 HBA 4 HY 3 PI 4 CLASH 3

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.
Name3K7OContacts14
PoseOpen native poseHB0
IFP residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER71 TYR46
Current overlap14Native recall1.00
Jaccard0.88RMSD-
HB strict5Strict recall0.42
HB same residue+role4HB role recall0.44
HB same residue5HB residue recall0.62

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
71 -0.6425912787373339 -1.5364 -30.9434 7 15 0 0.00 0.00 - no Open
69 1.694537518369985 -1.21538 -22.0621 6 16 0 0.00 0.00 - no Open
59 2.771198386423646 -1.45638 -28.5775 8 13 0 0.00 0.00 - no Open
80 3.406183505862583 -1.22511 -24.0434 7 12 0 0.00 0.00 - no Open
45 3.6208123248314377 -1.33156 -25.6337 11 16 14 1.00 0.44 - no Current
75 4.1092730997855105 -1.13353 -20.6307 8 13 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 -25.634kcal/mol
Ligand efficiency (LE) -1.2817kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.725
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 20HA

Physicochemical properties
Molecular weight 270.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.58
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 17.25kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 65.03kcal/mol
Minimised FF energy 47.78kcal/mol

SASA & burial

✓ computed
SASA (unbound) 462.5Ų
Total solvent-accessible surface area of free ligand
BSA total 388.3Ų
Buried surface area upon binding
BSA apolar 278.9Ų
Hydrophobic contacts buried
BSA polar 109.4Ų
Polar contacts buried
Fraction buried 84.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 71.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2064.7Ų
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 750.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)