FAIRMol

Z1541758605

Pose ID 13434 Compound 1404 Pose 555

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 Z1541758605
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
49.3 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 1.00, Jaccard 0.80, H-bond role recall 0.00
Burial
50%
Hydrophobic fit
77%
Reason: strain 49.3 kcal/mol
strain ΔE 49.3 kcal/mol 3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.729 kcal/mol/HA) ✓ Good fit quality (FQ -7.23) ✓ Strong H-bond network (6 bonds) ✓ Good burial (50% SASA buried) ✓ Lipophilic contacts well-matched (77%) ✗ Extreme strain energy (49.3 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-24.053
kcal/mol
LE
-0.729
kcal/mol/HA
Fit Quality
-7.23
FQ (Leeson)
HAC
33
heavy atoms
MW
448
Da
LogP
3.08
cLogP
Strain ΔE
49.3 kcal/mol
SASA buried
50%
Lipo contact
77% BSA apolar/total
SASA unbound
712 Ų
Apolar buried
279 Ų

Interaction summary

HB 6 HY 9 PI 2 CLASH 3
Final rank4.856Score-24.053
Inter norm-0.579Intra norm-0.150
Top1000noExcludedno
Contacts10H-bonds6
Artifact reasongeometry warning; 9 clashes; 3 protein clashes; high strain Δ 49.3
Residues
ASN402 GLU467 LEU399 MET471 PHE396 PRO398 SER394 SER395 SER470 THR397

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 overlap8Native recall1.00
Jaccard0.80RMSD-
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
556 3.5029826523423684 -0.842178 -28.4054 4 15 0 0.00 0.00 - no Open
555 4.855569708198166 -0.57865 -24.0527 6 10 8 1.00 0.00 - no Current
553 5.063067709584083 -0.91929 -29.3989 10 22 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 -24.053kcal/mol
Ligand efficiency (LE) -0.7289kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.232
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 33HA

Physicochemical properties
Molecular weight 447.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.08
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 49.33kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 126.17kcal/mol
Minimised FF energy 76.84kcal/mol

SASA & burial

✓ computed
SASA (unbound) 712.5Ų
Total solvent-accessible surface area of free ligand
BSA total 360.0Ų
Buried surface area upon binding
BSA apolar 278.7Ų
Hydrophobic contacts buried
BSA polar 81.3Ų
Polar contacts buried
Fraction buried 50.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 77.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3125.9Ų
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 4069.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1516.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)