FAIRMol

OHD_MAC_61

Pose ID 13932 Compound 1302 Pose 374

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_MAC_61
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
42.8 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.86, Jaccard 0.60, H-bond role recall 0.44
Burial
72%
Hydrophobic fit
72%
Reason: strain 42.8 kcal/mol
strain ΔE 42.8 kcal/mol 5 protein-contact clashes 5 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.767 kcal/mol/HA) ✓ Good fit quality (FQ -7.67) ✓ Strong H-bond network (14 bonds) ✓ Deep burial (72% SASA buried) ✓ Lipophilic contacts well-matched (72%) ✗ Extreme strain energy (42.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-26.073
kcal/mol
LE
-0.767
kcal/mol/HA
Fit Quality
-7.67
FQ (Leeson)
HAC
34
heavy atoms
MW
473
Da
LogP
3.62
cLogP
Strain ΔE
42.8 kcal/mol
SASA buried
72%
Lipo contact
72% BSA apolar/total
SASA unbound
715 Ų
Apolar buried
372 Ų

Interaction summary

HB 14 HY 10 PI 2 CLASH 5

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 rank3.738Score-26.073
Inter norm-0.921Intra norm0.154
Top1000noExcludedno
Contacts18H-bonds14
Artifact reasongeometry warning; 15 clashes; 1 protein clash; high strain Δ 40.9
Residues
ARG141 ASN103 HIS102 MET98 TYR94 ALA41 ARG113 ASP10 CYS69 GLY70 GLY72 GLY74 HIS11 ILE73 MET75 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
Jaccard0.60RMSD-
HB strict4Strict recall0.33
HB same residue+role4HB role recall0.44
HB same residue4HB residue recall0.50

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
402 2.532635380183973 -0.78869 -18.0267 8 20 0 0.00 0.00 - no Open
354 3.6788985161070658 -0.702287 -14.6877 9 13 0 0.00 0.00 - no Open
374 3.7377674173523148 -0.920885 -26.0731 14 18 12 0.86 0.44 - no Current
386 4.7673793828367055 -0.60447 -2.74681 7 13 0 0.00 0.00 - no Open
418 4.819316264563223 -0.688052 -11.396 8 20 0 0.00 0.00 - no Open
363 5.2213655928055065 -0.654564 -23.366 8 17 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 -26.073kcal/mol
Ligand efficiency (LE) -0.7669kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.673
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 34HA

Physicochemical properties
Molecular weight 473.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.62
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 42.77kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 119.47kcal/mol
Minimised FF energy 76.70kcal/mol

SASA & burial

✓ computed
SASA (unbound) 715.2Ų
Total solvent-accessible surface area of free ligand
BSA total 513.3Ų
Buried surface area upon binding
BSA apolar 372.1Ų
Hydrophobic contacts buried
BSA polar 141.2Ų
Polar contacts buried
Fraction buried 71.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 72.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2205.4Ų
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 818.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)