FAIRMol

Z49894309

Pose ID 8719 Compound 2843 Pose 589

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
T13
T. brucei ODC (Active site) T. brucei Active site
Ligand Z49894309
PDB1F3T↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
32.2 kcal/mol
Protein clashes
7
Internal clashes
7
Native overlap
contact recall 0.74, Jaccard 0.58, H-bond role recall 0.71
Burial
86%
Hydrophobic fit
74%
Reason: 7 internal clashes
7 protein-contact clashes 7 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.936 kcal/mol/HA) ✓ Good fit quality (FQ -8.51) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (86% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ Very high strain energy (32.2 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (10)
Score
-23.402
kcal/mol
LE
-0.936
kcal/mol/HA
Fit Quality
-8.51
FQ (Leeson)
HAC
25
heavy atoms
MW
354
Da
LogP
3.73
cLogP
Final rank
4.8714
rank score
Inter norm
-1.184
normalised
Contacts
19
H-bonds 14
Strain ΔE
32.2 kcal/mol
SASA buried
86%
Lipo contact
74% BSA apolar/total
SASA unbound
576 Ų
Apolar buried
364 Ų

Interaction summary

HBD 1 HBA 7 PC 1 HY 3 PI 3 CLASH 7

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 6.

PC · Polar contacts (possible, no H geometry)
HBD?/HBA? — heavy-atom distance only, H geometry unavailable. May be real H-bonds.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name1F3TContacts19
PoseOpen native poseHB0
IFP residues
ALA111 ALA67 ARG154 ARG277 ASP332 ASP88 CYS70 GLU274 GLY236 GLY237 GLY276 HIS197 LYS69 PHE238 PRO275 SER200 TYR278 TYR331 TYR389
Current overlap14Native recall0.74
Jaccard0.58RMSD-
HB strict6Strict recall0.67
HB same residue+role5HB role recall0.71
HB same residue5HB residue recall0.71

Protein summary

411 residues
Protein targetT13Atoms6340
Residues411Chains1
Residue summaryVAL:624; LEU:551; LYS:506; ARG:480; PHE:460; ILE:418; ASP:348; GLU:332; THR:322; TYR:315; PRO:308; ALA:290; SER:264; GLY:224; ASN:210; GLN:170

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
564 1.382601964425819 -1.21413 -26.104 2 17 0 0.00 0.00 - no Open
586 2.639809805080521 -1.03947 -21.6428 8 15 0 0.00 0.00 - no Open
582 4.0463723000393115 -1.07985 -23.8641 7 17 0 0.00 0.00 - no Open
589 4.8714139891702954 -1.18378 -23.4018 14 19 14 0.74 0.71 - 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 -23.402kcal/mol
Ligand efficiency (LE) -0.9361kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.510
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 354.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.73
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 32.23kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 65.86kcal/mol
Minimised FF energy 33.62kcal/mol

SASA & burial

✓ computed
SASA (unbound) 575.5Ų
Total solvent-accessible surface area of free ligand
BSA total 494.7Ų
Buried surface area upon binding
BSA apolar 363.8Ų
Hydrophobic contacts buried
BSA polar 130.9Ų
Polar contacts buried
Fraction buried 86.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 73.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2521.2Ų
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 3461.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1372.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)