FAIRMol

OHD_TB2020_5

Pose ID 12929 Compound 1172 Pose 50

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
T20
T. brucei TR (Z-site (fragment hotspot)) T. brucei Z-site (fragment hotspot)
Ligand OHD_TB2020_5
PDB9IFH↗

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
53.5 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.88, Jaccard 0.41, H-bond role recall 0.00
Burial
57%
Hydrophobic fit
93%
Reason: strain 53.5 kcal/mol
strain ΔE 53.5 kcal/mol 4 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Good LE (-0.355 kcal/mol/HA) ✓ Good fit quality (FQ -3.79) ✓ Good H-bonds (3 bonds) ✓ Good burial (57% SASA buried) ✓ Lipophilic contacts well-matched (93%) ✗ Extreme strain energy (53.5 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-15.603
kcal/mol
LE
-0.355
kcal/mol/HA
Fit Quality
-3.79
FQ (Leeson)
HAC
44
heavy atoms
MW
607
Da
LogP
4.78
cLogP
Strain ΔE
53.5 kcal/mol
SASA buried
57%
Lipo contact
93% BSA apolar/total
SASA unbound
874 Ų
Apolar buried
468 Ų

Interaction summary

HB 3 HY 24 PI 1 CLASH 4
Final rank3.623Score-15.603
Inter norm-0.430Intra norm0.075
Top1000noExcludedno
Contacts16H-bonds3
Artifact reasongeometry warning; 16 clashes; 1 protein clash; high strain Δ 53.5
Residues
ASN402 GLU466 GLU467 HIS461 LEU399 MET393 MET471 PHE396 PRO398 SER394 SER395 SER464 SER475 THR397 THR463 THR473

Protein summary

492 residues
Protein targetT20Atoms7539
Residues492Chains1
Residue summaryVAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:221

Receptor context

1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1 Excluded HETATM 0
Kept cofactors / ions
A:FAD501

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name9IFHContacts8
PoseOpen native poseHB0
IFP residues
ASN402 GLU467 LEU399 PHE396 PRO398 SER394 SER470 THR397
Current overlap7Native recall0.88
Jaccard0.41RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
32 1.4343956270120914 -0.516596 -20.5496 3 15 0 0.00 0.00 - no Open
49 1.7490719253380183 -0.608072 -18.308 2 20 0 0.00 0.00 - no Open
50 3.622726546248634 -0.429663 -15.6028 3 16 7 0.88 0.00 - 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 -15.603kcal/mol
Ligand efficiency (LE) -0.3546kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -3.789
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 44HA

Physicochemical properties
Molecular weight 606.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.78
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 53.51kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 199.38kcal/mol
Minimised FF energy 145.87kcal/mol

SASA & burial

✓ computed
SASA (unbound) 874.1Ų
Total solvent-accessible surface area of free ligand
BSA total 503.0Ų
Buried surface area upon binding
BSA apolar 468.0Ų
Hydrophobic contacts buried
BSA polar 35.0Ų
Polar contacts buried
Fraction buried 57.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 93.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3324.7Ų
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 4069.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1538.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)