FAIRMol

OHD_MAC_43

Pose ID 9163 Compound 290 Pose 355

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 OHD_MAC_43
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 strong SASA done
Strain ΔE
35.4 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.67, Jaccard 0.48, H-bond role recall 0.40
Burial
78%
Hydrophobic fit
73%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes 45% of hydrophobic surface appears solvent-exposed (9/20 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.539 kcal/mol/HA) ✓ Good fit quality (FQ -5.25) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (78% SASA buried) ✓ Lipophilic contacts well-matched (73%) ✗ Very high strain energy (35.4 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-16.715
kcal/mol
LE
-0.539
kcal/mol/HA
Fit Quality
-5.25
FQ (Leeson)
HAC
31
heavy atoms
MW
419
Da
LogP
2.73
cLogP
Strain ΔE
35.4 kcal/mol
SASA buried
78%
Lipo contact
73% BSA apolar/total
SASA unbound
676 Ų
Apolar buried
386 Ų

Interaction summary

HB 9 HY 4 PI 0 CLASH 4 ⚠ Exposure 45%

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
⚠️Partial hydrophobic solvent exposure
45% of hydrophobic surface appears solvent-exposed (9/20 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 20 Buried (contacted) 11 Exposed 9 LogP 2.73 H-bonds 9
Exposed fragments: phenyl (6/6 atoms exposed)phenyl (2/6 atoms exposed)aliphatic chain/group (1 atom exposed)
Final rank4.843Score-16.715
Inter norm-0.826Intra norm0.287
Top1000noExcludedno
Contacts16H-bonds9
Artifact reasongeometry warning; 16 clashes; 2 protein clashes; high strain Δ 35.4
Residues
ALA283 ARG22 ARG342 ASP385 CYS26 GLN341 GLU343 GLU384 LEU25 LEU382 PHE284 PRO340 PRO344 SER282 THR21 THR285

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 overlap10Native recall0.67
Jaccard0.48RMSD-
HB strict1Strict recall0.17
HB same residue+role2HB role recall0.40
HB same residue2HB residue recall0.40

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
327 1.0964829522574546 -1.03991 -21.1418 12 16 0 0.00 0.00 - no Open
364 1.7239846691089398 -0.778679 -17.0858 7 13 0 0.00 0.00 - no Open
442 1.8577202495374694 -0.913582 -24.9212 9 17 0 0.00 0.00 - no Open
352 2.0154827967061797 -1.11088 -32.2157 10 15 0 0.00 0.00 - no Open
397 2.882657732714977 -0.935709 -15.3974 6 16 0 0.00 0.00 - no Open
309 3.284185401307328 -0.904868 -24.0068 8 16 0 0.00 0.00 - no Open
373 3.8307218879275062 -0.609572 -12.9904 4 14 0 0.00 0.00 - no Open
445 4.192667213415826 -0.773887 -19.8971 6 14 0 0.00 0.00 - no Open
375 4.68242207807719 -0.75164 -13.7395 7 15 0 0.00 0.00 - no Open
355 4.842669355222647 -0.826399 -16.7147 9 16 10 0.67 0.40 - no Current
334 5.464562560325958 -1.04935 -31.2848 16 24 0 0.00 0.00 - no Open
409 5.568836563759863 -0.859961 -19.7397 9 21 0 0.00 0.00 - no Open
311 5.575954316282713 -0.847031 -14.0743 14 14 0 0.00 0.00 - no Open
370 5.799984693332239 -0.849161 -18.22 6 18 0 0.00 0.00 - no Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -16.715kcal/mol
Ligand efficiency (LE) -0.5392kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.253
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 419.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.73
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 35.40kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 110.98kcal/mol
Minimised FF energy 75.59kcal/mol

SASA & burial

✓ computed
SASA (unbound) 676.1Ų
Total solvent-accessible surface area of free ligand
BSA total 527.8Ų
Buried surface area upon binding
BSA apolar 386.5Ų
Hydrophobic contacts buried
BSA polar 141.4Ų
Polar contacts buried
Fraction buried 78.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 73.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2471.8Ų
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 1383.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)