FAIRMol

ulfkktlib_3513

Pose ID 9035 Compound 4096 Pose 227

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_3513
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
4.1 kcal/mol
Protein clashes
0
Internal clashes
4
Native overlap
contact recall 0.33, Jaccard 0.24, H-bond role recall 0.20
Burial
86%
Hydrophobic fit
73%
Reason: no major geometry red flags detected
4 intramolecular clashes 44% of hydrophobic surface appears solvent-exposed (4/9 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Low conformational strain (4.1 kcal/mol) ✓ Excellent LE (-2.072 kcal/mol/HA) ✓ Good fit quality (FQ -14.28) ✓ Good H-bonds (5 bonds) ✓ Deep burial (86% SASA buried) ✓ Lipophilic contacts well-matched (73%) ✗ Geometry warnings
Score
-26.934
kcal/mol
LE
-2.072
kcal/mol/HA
Fit Quality
-14.28
FQ (Leeson)
HAC
13
heavy atoms
MW
191
Da
LogP
1.55
cLogP
Final rank
1.4110
rank score
Inter norm
-1.840
normalised
Contacts
11
H-bonds 5
Strain ΔE
4.1 kcal/mol
SASA buried
86%
Lipo contact
73% BSA apolar/total
SASA unbound
372 Ų
Apolar buried
233 Ų

Interaction summary

HBD 3 HBA 2 HY 3 PI 0 CLASH 0

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
No clash · clashes detected for this pose.

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 overlap5Native recall0.33
Jaccard0.24RMSD-
HB strict0Strict recall0.00
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
227 1.4110436794868921 -1.83989 -26.9336 5 11 5 0.33 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 -26.934kcal/mol
Ligand efficiency (LE) -2.0718kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -14.281
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 13HA

Physicochemical properties
Molecular weight 191.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.55
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 4.07kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 11.63kcal/mol
Minimised FF energy 7.55kcal/mol

SASA & burial

✓ computed
SASA (unbound) 371.6Ų
Total solvent-accessible surface area of free ligand
BSA total 321.4Ų
Buried surface area upon binding
BSA apolar 233.3Ų
Hydrophobic contacts buried
BSA polar 88.1Ų
Polar contacts buried
Fraction buried 86.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 72.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2254.3Ų
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 1371.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)