FAIRMol

Z56780456

Pose ID 13332 Compound 5247 Pose 453

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 Z56780456
PDB9IFH↗

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
20.8 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.75, Jaccard 0.43, H-bond role recall 1.00
Burial
64%
Hydrophobic fit
92%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.610 kcal/mol/HA) ✓ Good fit quality (FQ -5.88) ✓ Good burial (64% SASA buried) ✓ Lipophilic contacts well-matched (92%) ✗ High strain energy (20.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (19)
Score
-18.287
kcal/mol
LE
-0.610
kcal/mol/HA
Fit Quality
-5.88
FQ (Leeson)
HAC
30
heavy atoms
MW
417
Da
LogP
4.50
cLogP
Strain ΔE
20.8 kcal/mol
SASA buried
64%
Lipo contact
92% BSA apolar/total
SASA unbound
661 Ų
Apolar buried
391 Ų

Interaction summary

HB 2 HY 17 PI 2 CLASH 1
Final rank3.046Score-18.287
Inter norm-0.658Intra norm0.049
Top1000noExcludedno
Contacts12H-bonds2
Artifact reasongeometry warning; 19 clashes; 1 protein clash; moderate strain Δ 20.8
Residues
GLU466 GLU467 GLY459 HIS461 LEU399 PHE396 PRO398 PRO462 SER464 SER470 THR397 THR463

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 overlap6Native recall0.75
Jaccard0.43RMSD-
HB strict1Strict recall0.50
HB same residue+role1HB role recall1.00
HB same residue1HB residue recall1.00

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
453 3.045680643915192 -0.65819 -18.2868 2 12 6 0.75 1.00 - 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 -18.287kcal/mol
Ligand efficiency (LE) -0.6096kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.880
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 416.9Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.50
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 20.77kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 124.71kcal/mol
Minimised FF energy 103.94kcal/mol

SASA & burial

✓ computed
SASA (unbound) 661.4Ų
Total solvent-accessible surface area of free ligand
BSA total 425.1Ų
Buried surface area upon binding
BSA apolar 391.1Ų
Hydrophobic contacts buried
BSA polar 34.0Ų
Polar contacts buried
Fraction buried 64.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 92.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3141.0Ų
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 1512.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)