FAIRMol

Z199053426

Pose ID 9367 Compound 4237 Pose 559

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 Z199053426
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 but geometrically suspicious
Binding strong Geometry low Native mixed SASA done
Strain ΔE
11.7 kcal/mol
Protein clashes
6
Internal clashes
6
Native overlap
contact recall 0.47, Jaccard 0.37, H-bond role recall 0.40
Burial
66%
Hydrophobic fit
75%
Reason: 6 internal clashes
6 protein-contact clashes 6 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.038 kcal/mol/HA) ✓ Good fit quality (FQ -9.01) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (66% SASA buried) ✓ Lipophilic contacts well-matched (75%) ✗ Moderate strain (11.7 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-22.836
kcal/mol
LE
-1.038
kcal/mol/HA
Fit Quality
-9.01
FQ (Leeson)
HAC
22
heavy atoms
MW
356
Da
LogP
3.42
cLogP
Strain ΔE
11.7 kcal/mol
SASA buried
66%
Lipo contact
75% BSA apolar/total
SASA unbound
507 Ų
Apolar buried
251 Ų

Interaction summary

HB 8 HY 6 PI 0 CLASH 6
Final rank4.226Score-22.836
Inter norm-1.013Intra norm-0.025
Top1000noExcludedno
Contacts11H-bonds8
Artifact reasongeometry warning; 6 clashes; 3 protein clashes
Residues
ARG337 ASP243 ASP385 GLU384 LEU339 LEU382 PHE383 PRO338 THR241 VAL335 VAL336

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

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
Jaccard0.37RMSD-
HB strict2Strict recall0.33
HB same residue+role2HB role recall0.40
HB same residue2HB residue recall0.40

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
553 1.1053291549066773 -1.47525 -33.9813 6 16 0 0.00 0.00 - no Open
581 2.4848226946547856 -1.05055 -23.7582 2 9 0 0.00 0.00 - no Open
559 4.2261472986304 -1.01343 -22.8362 8 11 7 0.47 0.40 - 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 -22.836kcal/mol
Ligand efficiency (LE) -1.0380kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.012
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 22HA

Physicochemical properties
Molecular weight 356.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.42
Lipinski: ≤ 5
Rotatable bonds 1

Conformational strain (MMFF94s)
Strain energy (ΔE) 11.68kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 108.70kcal/mol
Minimised FF energy 97.02kcal/mol

SASA & burial

✓ computed
SASA (unbound) 507.2Ų
Total solvent-accessible surface area of free ligand
BSA total 334.2Ų
Buried surface area upon binding
BSA apolar 250.8Ų
Hydrophobic contacts buried
BSA polar 83.5Ų
Polar contacts buried
Fraction buried 65.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 75.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2299.2Ų
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 3349.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1472.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)