FAIRMol

ulfkktlib_1731

Pose ID 9012 Compound 1633 Pose 204

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 ulfkktlib_1731
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
12.5 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.40, Jaccard 0.30, H-bond role recall 0.00
Burial
86%
Hydrophobic fit
83%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes 40% of hydrophobic surface appears solvent-exposed (4/10 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.733 kcal/mol/HA) ✓ Good fit quality (FQ -12.39) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (86% SASA buried) ✓ Lipophilic contacts well-matched (83%) ✗ Moderate strain (12.5 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-24.267
kcal/mol
LE
-1.733
kcal/mol/HA
Fit Quality
-12.39
FQ (Leeson)
HAC
14
heavy atoms
MW
186
Da
LogP
1.43
cLogP
Strain ΔE
12.5 kcal/mol
SASA buried
86%
Lipo contact
83% BSA apolar/total
SASA unbound
401 Ų
Apolar buried
288 Ų

Interaction summary

HB 8 HY 5 PI 0 CLASH 3 ⚠ Exposure 40%
⚠️Partial hydrophobic solvent exposure
40% of hydrophobic surface appears solvent-exposed (4/10 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 10 Buried (contacted) 6 Exposed 4 LogP 1.43 H-bonds 8
Exposed fragments: phenyl (4/6 atoms exposed)
Final rank2.264Score-24.267
Inter norm-1.740Intra norm0.006
Top1000noExcludedno
Contacts11H-bonds8
Artifact reasongeometry warning; 6 clashes; 2 protein clashes
Residues
ALA334 ARG337 ASP243 ASP385 GLU384 LEU339 LEU382 PHE383 PRO338 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 overlap6Native recall0.40
Jaccard0.30RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue1HB residue recall0.20

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
160 0.2568080353377728 -2.08865 -28.869 10 9 0 0.00 0.00 - no Open
169 0.5135390414991683 -2.01886 -28.4635 7 10 0 0.00 0.00 - no Open
204 2.2642766755638655 -1.74042 -24.2669 8 11 6 0.40 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 -24.267kcal/mol
Ligand efficiency (LE) -1.7333kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -12.394
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 14HA

Physicochemical properties
Molecular weight 186.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.43
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 12.51kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 98.60kcal/mol
Minimised FF energy 86.09kcal/mol

SASA & burial

✓ computed
SASA (unbound) 401.1Ų
Total solvent-accessible surface area of free ligand
BSA total 346.4Ų
Buried surface area upon binding
BSA apolar 288.3Ų
Hydrophobic contacts buried
BSA polar 58.0Ų
Polar contacts buried
Fraction buried 86.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 83.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2319.2Ų
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 1372.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)