FAIRMol

OHD_TbNat_134

Pose ID 13615 Compound 1910 Pose 57

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_134
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 high Native strong SASA done
Strain ΔE
17.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.79, Jaccard 0.61, H-bond role recall 0.44
Burial
82%
Hydrophobic fit
71%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.296 kcal/mol/HA) ✓ Good fit quality (FQ -11.06) ✓ Good H-bonds (5 bonds) ✓ Deep burial (82% SASA buried) ✓ Lipophilic contacts well-matched (71%) ✗ Moderate strain (17.1 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-27.221
kcal/mol
LE
-1.296
kcal/mol/HA
Fit Quality
-11.06
FQ (Leeson)
HAC
21
heavy atoms
MW
286
Da
LogP
1.09
cLogP
Final rank
1.6273
rank score
Inter norm
-1.379
normalised
Contacts
15
H-bonds 7
Strain ΔE
17.1 kcal/mol
SASA buried
82%
Lipo contact
71% BSA apolar/total
SASA unbound
483 Ų
Apolar buried
282 Ų

Interaction summary

HBD 3 HBA 2 HY 3 PI 2 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. 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: permissive.
Name3K7OContacts14
PoseOpen native poseHB0
IFP residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER71 TYR46
Current overlap11Native recall0.79
Jaccard0.61RMSD-
HB strict4Strict recall0.33
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
75 -0.18772052928976135 -1.67402 -34.4856 9 15 0 0.00 0.00 - no Open
87 1.0348770914528322 -1.69392 -30.7065 8 14 0 0.00 0.00 - no Open
57 1.627289209155493 -1.37907 -27.2207 7 15 11 0.79 0.44 - no Current
45 2.59172040695213 -1.24871 -24.0985 5 10 0 0.00 0.00 - no Open
67 3.8837927447896012 -1.2417 -24.3403 9 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 -27.221kcal/mol
Ligand efficiency (LE) -1.2962kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -11.056
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 21HA

Physicochemical properties
Molecular weight 286.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.09
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 17.09kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 58.60kcal/mol
Minimised FF energy 41.52kcal/mol

SASA & burial

✓ computed
SASA (unbound) 482.8Ų
Total solvent-accessible surface area of free ligand
BSA total 396.2Ų
Buried surface area upon binding
BSA apolar 281.9Ų
Hydrophobic contacts buried
BSA polar 114.4Ų
Polar contacts buried
Fraction buried 82.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 71.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2050.8Ų
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 746.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)