FAIRMol

OHD_TC1_161

Pose ID 13624 Compound 1397 Pose 66

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_TC1_161
PDB3K7O↗

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
23.5 kcal/mol
Protein clashes
6
Internal clashes
6
Native overlap
contact recall 0.86, Jaccard 0.67, H-bond role recall 0.78
Burial
82%
Hydrophobic fit
77%
Reason: 6 internal clashes
6 protein-contact clashes 6 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.840 kcal/mol/HA) ✓ Good fit quality (FQ -7.74) ✓ Strong H-bond network (15 bonds) ✓ Deep burial (82% SASA buried) ✓ Lipophilic contacts well-matched (77%) ✗ High strain energy (23.5 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-21.836
kcal/mol
LE
-0.840
kcal/mol/HA
Fit Quality
-7.74
FQ (Leeson)
HAC
26
heavy atoms
MW
377
Da
LogP
0.95
cLogP
Strain ΔE
23.5 kcal/mol
SASA buried
82%
Lipo contact
77% BSA apolar/total
SASA unbound
570 Ų
Apolar buried
361 Ų

Interaction summary

HB 15 HY 12 PI 2 CLASH 6

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 rank3.721Score-21.836
Inter norm-0.961Intra norm0.121
Top1000noExcludedno
Contacts16H-bonds15
Artifact reasongeometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 23.5
Residues
ARG141 ASN103 HIS102 HIS138 MET98 TYR94 ARG113 ASP10 CYS69 GLY70 GLY72 GLY74 ILE73 PRO12 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 overlap12Native recall0.86
Jaccard0.67RMSD-
HB strict8Strict recall0.67
HB same residue+role7HB role recall0.78
HB same residue6HB residue recall0.75

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
63 1.992548884312731 -1.30848 -32.1669 13 15 0 0.00 0.00 - no Open
98 3.3548680929980264 -1.08604 -27.0791 7 16 0 0.00 0.00 - no Open
66 3.7209418269626306 -0.960993 -21.8361 15 16 12 0.86 0.78 - no Current
54 4.05191409116451 -1.20808 -28.3426 12 16 0 0.00 0.00 - no Open
100 4.364750326690326 -0.79464 -19.9392 7 12 0 0.00 0.00 - no Open
52 5.016463742920565 -1.22923 -29.2776 16 21 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 -21.836kcal/mol
Ligand efficiency (LE) -0.8398kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.738
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 26HA

Physicochemical properties
Molecular weight 376.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.95
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 23.54kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 79.84kcal/mol
Minimised FF energy 56.31kcal/mol

SASA & burial

✓ computed
SASA (unbound) 569.6Ų
Total solvent-accessible surface area of free ligand
BSA total 468.9Ų
Buried surface area upon binding
BSA apolar 360.8Ų
Hydrophobic contacts buried
BSA polar 108.1Ų
Polar contacts buried
Fraction buried 82.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 76.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2140.9Ų
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 799.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)