FAIRMol

OHD_TC1_184

Pose ID 13629 Compound 5426 Pose 71

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_184
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
Weak or marginal quality
Binding strong Geometry high Native strong SASA done
Strain ΔE
27.1 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 1.00, Jaccard 0.88, H-bond role recall 0.89
Burial
85%
Hydrophobic fit
61%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.408 kcal/mol/HA) ✓ Good fit quality (FQ -11.78) ✓ Strong H-bond network (13 bonds) ✓ Deep burial (85% SASA buried) ✓ Lipophilic contacts well-matched (61%) ✗ High strain energy (27.1 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-28.164
kcal/mol
LE
-1.408
kcal/mol/HA
Fit Quality
-11.78
FQ (Leeson)
HAC
20
heavy atoms
MW
312
Da
LogP
1.74
cLogP
Strain ΔE
27.1 kcal/mol
SASA buried
85%
Lipo contact
61% BSA apolar/total
SASA unbound
493 Ų
Apolar buried
256 Ų

Interaction summary

HB 13 HY 9 PI 0 CLASH 2

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

PI · π–π interactions
No pi · π–π interactions detected for this pose.

HY · Hydrophobic contacts

CLASH · Clashes
Final rank3.156Score-28.164
Inter norm-1.199Intra norm-0.209
Top1000noExcludedno
Contacts16H-bonds13
Artifact reasongeometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 27.1
Residues
ARG137 ARG141 ASN103 HIS102 HIS138 ARG113 ASP10 CYS69 GLY70 GLY72 GLY74 HIS11 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 overlap14Native recall1.00
Jaccard0.88RMSD-
HB strict9Strict recall0.75
HB same residue+role8HB role recall0.89
HB same residue7HB residue recall0.88

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 3.1556569945361317 -1.19943 -28.1641 13 16 14 1.00 0.89 - 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 -28.164kcal/mol
Ligand efficiency (LE) -1.4082kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -11.784
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 20HA

Physicochemical properties
Molecular weight 311.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.74
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 27.12kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -14.63kcal/mol
Minimised FF energy -41.75kcal/mol

SASA & burial

✓ computed
SASA (unbound) 493.2Ų
Total solvent-accessible surface area of free ligand
BSA total 420.5Ų
Buried surface area upon binding
BSA apolar 256.1Ų
Hydrophobic contacts buried
BSA polar 164.4Ų
Polar contacts buried
Fraction buried 85.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 60.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2038.5Ų
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 772.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)