FAIRMol

ulfkktlib_2655

Pose ID 9022 Compound 4092 Pose 214

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_2655
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 high Native mixed SASA done
Strain ΔE
9.7 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.53, Jaccard 0.40, H-bond role recall 0.00
Burial
82%
Hydrophobic fit
93%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.878 kcal/mol/HA) ✓ Good fit quality (FQ -7.98) ✓ Good H-bonds (5 bonds) ✓ Deep burial (82% SASA buried) ✓ Lipophilic contacts well-matched (93%) ✗ Moderate strain (9.7 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (4) ✗ Many internal clashes (13)
Score
-21.957
kcal/mol
LE
-0.878
kcal/mol/HA
Fit Quality
-7.98
FQ (Leeson)
HAC
25
heavy atoms
MW
333
Da
LogP
3.22
cLogP
Strain ΔE
9.7 kcal/mol
SASA buried
82%
Lipo contact
93% BSA apolar/total
SASA unbound
614 Ų
Apolar buried
465 Ų

Interaction summary

HB 5 HY 11 PI 0 CLASH 1
Final rank1.234Score-21.957
Inter norm-0.883Intra norm0.005
Top1000noExcludedno
Contacts13H-bonds5
Artifact reasongeometry warning; 13 clashes; 4 protein contact clashes
Residues
ARG22 ARG342 ASP385 CYS26 GLN341 GLU343 GLU384 LEU25 LEU382 PHE284 SER282 THR21 THR285

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 overlap8Native recall0.53
Jaccard0.40RMSD-
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
316 1.0669089647373593 -0.908687 -21.0798 4 15 0 0.00 0.00 - no Open
214 1.2341020622566607 -0.883324 -21.9569 5 13 8 0.53 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 -21.957kcal/mol
Ligand efficiency (LE) -0.8783kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.984
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 333.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.22
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 9.66kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 69.66kcal/mol
Minimised FF energy 60.00kcal/mol

SASA & burial

✓ computed
SASA (unbound) 614.4Ų
Total solvent-accessible surface area of free ligand
BSA total 500.6Ų
Buried surface area upon binding
BSA apolar 464.8Ų
Hydrophobic contacts buried
BSA polar 35.7Ų
Polar contacts buried
Fraction buried 81.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 92.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2561.5Ų
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 1366.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)