FAIRMol

ulfkktlib_757

Pose ID 9001 Compound 4185 Pose 193

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_757
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 high Native mixed SASA done
Strain ΔE
15.6 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.47, Jaccard 0.35, H-bond role recall 0.00
Burial
88%
Hydrophobic fit
74%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.447 kcal/mol/HA) ✓ Good fit quality (FQ -10.69) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (88% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ Moderate strain (15.6 kcal/mol) ✗ Geometry warnings
Score
-21.707
kcal/mol
LE
-1.447
kcal/mol/HA
Fit Quality
-10.69
FQ (Leeson)
HAC
15
heavy atoms
MW
205
Da
LogP
0.02
cLogP
Strain ΔE
15.6 kcal/mol
SASA buried
88%
Lipo contact
74% BSA apolar/total
SASA unbound
398 Ų
Apolar buried
258 Ų

Interaction summary

HB 6 HY 6 PI 0 CLASH 2
Final rank3.221Score-21.707
Inter norm-1.459Intra norm0.012
Top1000noExcludedno
Contacts12H-bonds4
Artifact reasongeometry warning; 4 clashes; 3 protein clashes
Residues
ALA334 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: permissive.
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
Jaccard0.35RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue1HB residue recall0.20

HB · H-bonds
Mode: permissive. 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
193 3.2206715520279805 -1.45879 -21.7075 4 12 7 0.47 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 -21.707kcal/mol
Ligand efficiency (LE) -1.4472kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.693
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 15HA

Physicochemical properties
Molecular weight 205.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.02
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 15.62kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 66.29kcal/mol
Minimised FF energy 50.67kcal/mol

SASA & burial

✓ computed
SASA (unbound) 398.3Ų
Total solvent-accessible surface area of free ligand
BSA total 348.3Ų
Buried surface area upon binding
BSA apolar 258.1Ų
Hydrophobic contacts buried
BSA polar 90.2Ų
Polar contacts buried
Fraction buried 87.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2277.4Ų
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 1372.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)