FAIRMol

Z1213671382

Pose ID 10703 Compound 3077 Pose 538

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
T16
T. brucei TR (Dimer interface (site 2)) T. brucei Dimer interface (site 2)
Ligand Z1213671382
PDB6RB5↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry high Native mixed SASA done
Strain ΔE
9.0 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.42, Jaccard 0.25
Burial
71%
Hydrophobic fit
81%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.215 kcal/mol/HA) ✓ Good fit quality (FQ -10.73) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ Moderate strain (9.0 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-27.955
kcal/mol
LE
-1.215
kcal/mol/HA
Fit Quality
-10.73
FQ (Leeson)
HAC
23
heavy atoms
MW
308
Da
LogP
3.05
cLogP
Strain ΔE
9.0 kcal/mol
SASA buried
71%
Lipo contact
81% BSA apolar/total
SASA unbound
562 Ų
Apolar buried
322 Ų

Interaction summary

HB 7 HY 21 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 rank1.941Score-27.955
Inter norm-1.237Intra norm0.021
Top1000noExcludedno
Contacts13H-bonds7
Artifact reasongeometry warning; 8 clashes; 1 protein clash
Residues
ALA90 ASN91 GLY214 GLY215 LYS211 LYS89 LYS93 PRO187 PRO212 PRO213 TRP92 TYR210 VAL88

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name6RB5Contacts12
PoseOpen native poseHB0
IFP residues
ALA90 ARG74 GLY85 LEU73 LYS89 MET70 PHE83 PRO212 PRO213 SER86 SER87 VAL88
Current overlap5Native recall0.42
Jaccard0.25RMSD-
HB strict0Strict recall-
HB same residue+role0HB role recall-
HB same residue0HB residue recall-

Protein summary

493 residues
Protein targetT16Atoms7551
Residues493Chains1
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:276; 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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
489 1.4121139446366726 -0.950285 -18.801 5 13 0 0.00 - - no Open
482 1.4360792874215622 -1.61886 -36.5852 10 13 0 0.00 - - no Open
538 1.9405720166752334 -1.23671 -27.9548 7 13 5 0.42 - - 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 -27.955kcal/mol
Ligand efficiency (LE) -1.2154kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.727
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 308.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.05
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 8.98kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 29.05kcal/mol
Minimised FF energy 20.06kcal/mol

SASA & burial

✓ computed
SASA (unbound) 562.4Ų
Total solvent-accessible surface area of free ligand
BSA total 397.3Ų
Buried surface area upon binding
BSA apolar 322.3Ų
Hydrophobic contacts buried
BSA polar 75.0Ų
Polar contacts buried
Fraction buried 70.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 81.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3061.7Ų
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 4076.6Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1473.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)