FAIRMol

TC231

Pose ID 9045 Compound 2723 Pose 237

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
T14
T. brucei ODC (G418 binding site) T. brucei G418 binding site
Ligand TC231
PDB1NJJ↗

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 medium Native mixed SASA done
Strain ΔE
13.2 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.47, Jaccard 0.35, H-bond role recall 0.00
Burial
85%
Hydrophobic fit
75%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.407 kcal/mol/HA) ✓ Good fit quality (FQ -11.27) ✓ Good H-bonds (3 bonds) ✓ Deep burial (85% SASA buried) ✓ Lipophilic contacts well-matched (75%) ✗ Moderate strain (13.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (5)
Score
-25.319
kcal/mol
LE
-1.407
kcal/mol/HA
Fit Quality
-11.27
FQ (Leeson)
HAC
18
heavy atoms
MW
263
Da
LogP
-0.55
cLogP
Strain ΔE
13.2 kcal/mol
SASA buried
85%
Lipo contact
75% BSA apolar/total
SASA unbound
457 Ų
Apolar buried
292 Ų

Interaction summary

HB 3 HY 6 PI 0 CLASH 3

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 rank1.552Score-25.319
Inter norm-1.407Intra norm0.000
Top1000noExcludedno
Contacts12H-bonds3
Artifact reasongeometry warning; 5 clashes; 1 protein clash
Residues
ALA281 ARG337 ASP243 ASP385 GLU384 LEU339 LEU382 PHE383 PRO338 THR241 VAL335 VAL336

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name1NJJContacts15
PoseOpen native poseHB0
IFP residues
ARG22 ARG242 ARG337 ARG342 ASP243 ASP385 GLN341 GLU384 LEU25 LEU339 LEU382 PRO340 PRO344 SER282 THR241
Current overlap7Native recall0.47
Jaccard0.35RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue1HB residue recall0.20

Protein summary

398 residues
Protein targetT14Atoms6140
Residues398Chains1
Residue summaryVAL:592; LEU:513; LYS:484; ARG:432; PHE:420; ILE:418; ASP:349; THR:322; TYR:315; PRO:308; GLU:301; ALA:290; SER:253; GLY:217; ASN:210; GLN:170

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:ORX602

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
218 0.20708259905308368 -1.72354 -31.0238 4 13 0 0.00 0.00 - no Open
237 1.5520534123605398 -1.40662 -25.3191 3 12 7 0.47 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 -25.319kcal/mol
Ligand efficiency (LE) -1.4066kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -11.273
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 18HA

Physicochemical properties
Molecular weight 263.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) -0.55
Lipinski: ≤ 5
Rotatable bonds 0

Conformational strain (MMFF94s)
Strain energy (ΔE) 13.22kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -50.25kcal/mol
Minimised FF energy -63.47kcal/mol

SASA & burial

✓ computed
SASA (unbound) 457.1Ų
Total solvent-accessible surface area of free ligand
BSA total 388.4Ų
Buried surface area upon binding
BSA apolar 292.2Ų
Hydrophobic contacts buried
BSA polar 96.2Ų
Polar contacts buried
Fraction buried 85.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 75.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2337.4Ų
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 3349.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1365.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)