FAIRMol

ulfkktlib_2104

Pose ID 9014 Compound 4100 Pose 206

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_2104
PDB1NJJ↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Weak or marginal quality
Binding strong Geometry medium Native mixed SASA done
Strain ΔE
20.2 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.53, Jaccard 0.36, H-bond role recall 0.20
Burial
81%
Hydrophobic fit
75%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes 86% of hydrophobic surface is solvent-exposed (18/21 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.711 kcal/mol/HA) ✓ Good fit quality (FQ -6.71) ✓ Good H-bonds (5 bonds) ✓ Deep burial (81% SASA buried) ✓ Lipophilic contacts well-matched (75%) ✗ High strain energy (20.2 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (8) ✗ Internal clashes (8)
Score
-19.905
kcal/mol
LE
-0.711
kcal/mol/HA
Fit Quality
-6.71
FQ (Leeson)
HAC
28
heavy atoms
MW
392
Da
LogP
3.19
cLogP
Final rank
1.5075
rank score
Inter norm
-0.791
normalised
Contacts
15
H-bonds 6
Strain ΔE
20.2 kcal/mol
SASA buried
81%
Lipo contact
75% BSA apolar/total
SASA unbound
640 Ų
Apolar buried
392 Ų

Interaction summary

HBA 5 HY 3 PI 0 CLASH 3

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.

PI · π–π interactions
No pi · π–π interactions detected for this pose.

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.
Name1NJJContacts15
PoseOpen native poseHB0
IFP residues
ARG22 ARG242 ARG337 ARG342 ASP243 ASP385 GLN341 GLU384 LEU25 LEU339 LEU382 PRO340 PRO344 SER282 THR241
Current overlap8Native recall0.53
Jaccard0.36RMSD-
HB strict1Strict recall0.17
HB same residue+role1HB role recall0.20
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
206 1.50747037651377 -0.790978 -19.9048 6 15 8 0.53 0.20 - 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 -19.905kcal/mol
Ligand efficiency (LE) -0.7109kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.711
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 392.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.19
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 20.22kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 7.04kcal/mol
Minimised FF energy -13.18kcal/mol

SASA & burial

✓ computed
SASA (unbound) 639.8Ų
Total solvent-accessible surface area of free ligand
BSA total 520.2Ų
Buried surface area upon binding
BSA apolar 392.4Ų
Hydrophobic contacts buried
BSA polar 127.8Ų
Polar contacts buried
Fraction buried 81.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 75.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2465.8Ų
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 1392.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)