FAIRMol

Z2144222809

Pose ID 11464 Compound 2275 Pose 621

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
T17
T. brucei TR (Doorstop site) T. brucei Doorstop site
Ligand Z2144222809
PDB5S9T↗

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
62.1 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.67, Jaccard 0.47, H-bond role recall 0.00
Burial
74%
Hydrophobic fit
65%
Reason: strain 62.1 kcal/mol
strain ΔE 62.1 kcal/mol 2 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.780 kcal/mol/HA) ✓ Good fit quality (FQ -7.67) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (74% SASA buried) ✓ Lipophilic contacts well-matched (65%) ✗ Extreme strain energy (62.1 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-24.951
kcal/mol
LE
-0.780
kcal/mol/HA
Fit Quality
-7.67
FQ (Leeson)
HAC
32
heavy atoms
MW
444
Da
LogP
-0.21
cLogP
Strain ΔE
62.1 kcal/mol
SASA buried
74%
Lipo contact
65% BSA apolar/total
SASA unbound
626 Ų
Apolar buried
298 Ų

Interaction summary

HB 6 HY 16 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 rank3.932Score-24.951
Inter norm-0.696Intra norm-0.084
Top1000noExcludedno
Contacts13H-bonds6
Artifact reasongeometry warning; 13 clashes; 2 protein clashes; high strain Δ 62.1
Residues
ARG228 FAD501 GLY196 GLY197 LEU227 LEU332 LEU334 MET333 PHE198 PHE230 SER364 TYR221 VAL366

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name5S9TContacts12
PoseOpen native poseHB0
IFP residues
ALA365 ARG228 ARG331 GLY229 LEU332 LEU334 MET333 PHE198 PHE230 SER364 THR374 VAL366
Current overlap8Native recall0.67
Jaccard0.47RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue1HB residue recall1.00

Protein summary

1033 residues
Protein targetT17Atoms15160
Residues1033Chains2
Residue summaryVAL:1536; LEU:1387; LYS:1386; ILE:1064; GLU:900; THR:868; ARG:816; PHE:800; ALA:780; ASN:700; PRO:686; GLY:672; SER:616; TYR:588; ASP:528; MET:408

Receptor context

2 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 2 Excluded HETATM 0
Kept cofactors / ions
A:FAD501 B:FAD501

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
599 3.7201578682204937 -0.915181 -30.0022 12 12 0 0.00 0.00 - no Open
621 3.932081264682371 -0.695829 -24.9512 6 13 8 0.67 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 -24.951kcal/mol
Ligand efficiency (LE) -0.7797kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.668
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 32HA

Physicochemical properties
Molecular weight 444.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) -0.21
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 62.09kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 107.76kcal/mol
Minimised FF energy 45.67kcal/mol

SASA & burial

✓ computed
SASA (unbound) 626.2Ų
Total solvent-accessible surface area of free ligand
BSA total 460.5Ų
Buried surface area upon binding
BSA apolar 297.9Ų
Hydrophobic contacts buried
BSA polar 162.6Ų
Polar contacts buried
Fraction buried 73.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 64.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6434.4Ų
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 8063.1Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 2058.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)