FAIRMol

ulfkktlib_1468

Pose ID 9009 Compound 1481 Pose 201

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_1468
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
10.9 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.33, Jaccard 0.26, H-bond role recall 0.00
Burial
89%
Hydrophobic fit
78%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-2.299 kcal/mol/HA) ✓ Good fit quality (FQ -13.77) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (89% SASA buried) ✓ Lipophilic contacts well-matched (78%) ✗ Moderate strain (10.9 kcal/mol) ✗ Geometry warnings
Score
-22.990
kcal/mol
LE
-2.299
kcal/mol/HA
Fit Quality
-13.77
FQ (Leeson)
HAC
10
heavy atoms
MW
159
Da
LogP
0.72
cLogP
Strain ΔE
10.9 kcal/mol
SASA buried
89%
Lipo contact
78% BSA apolar/total
SASA unbound
330 Ų
Apolar buried
230 Ų

Interaction summary

HB 7 HY 3 PI 0 CLASH 2

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
Final rank2.267Score-22.990
Inter norm-2.243Intra norm-0.056
Top1000noExcludedno
Contacts9H-bonds7
Artifact reasongeometry warning; 3 clashes; 3 protein clashes
Residues
ARG337 ASP385 GLU384 LEU339 LEU382 PHE383 PRO338 VAL335 VAL336

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
Jaccard0.26RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
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
142 -0.9667225509759338 -3.04109 -30.5694 8 5 0 0.00 0.00 - no Open
225 -0.777905691527212 -3.04806 -30.7832 8 5 0 0.00 0.00 - no Open
214 -0.739741906662456 -3.04143 -30.729 8 5 0 0.00 0.00 - no Open
201 2.267185830074679 -2.24305 -22.9897 7 9 5 0.33 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 -22.990kcal/mol
Ligand efficiency (LE) -2.2990kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -13.766
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 10HA

Physicochemical properties
Molecular weight 158.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.72
Lipinski: ≤ 5
Rotatable bonds 2

Conformational strain (MMFF94s)
Strain energy (ΔE) 10.87kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 80.35kcal/mol
Minimised FF energy 69.48kcal/mol

SASA & burial

✓ computed
SASA (unbound) 329.9Ų
Total solvent-accessible surface area of free ligand
BSA total 292.9Ų
Buried surface area upon binding
BSA apolar 229.6Ų
Hydrophobic contacts buried
BSA polar 63.3Ų
Polar contacts buried
Fraction buried 88.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 78.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2229.5Ų
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 1386.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)