FAIRMol

OHD_MAC_7

Pose ID 8447 Compound 243 Pose 317

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
T13
T. brucei ODC (Active site) T. brucei Active site
Ligand OHD_MAC_7
PDB1F3T↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
36.8 kcal/mol
Protein clashes
9
Internal clashes
9
Native overlap
contact recall 0.79, Jaccard 0.58, H-bond role recall 0.71
Burial
88%
Hydrophobic fit
81%
Reason: 9 protein-contact clashes, 9 internal clashes
9 protein-contact clashes 9 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.778 kcal/mol/HA) ✓ Good fit quality (FQ -7.26) ✓ Strong H-bond network (16 bonds) ✓ Deep burial (88% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ Very high strain energy (36.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-21.020
kcal/mol
LE
-0.778
kcal/mol/HA
Fit Quality
-7.26
FQ (Leeson)
HAC
27
heavy atoms
MW
360
Da
LogP
2.42
cLogP
Strain ΔE
36.8 kcal/mol
SASA buried
88%
Lipo contact
81% BSA apolar/total
SASA unbound
640 Ų
Apolar buried
458 Ų

Interaction summary

HB 16 HY 7 PI 3 CLASH 9
Final rank5.569Score-21.020
Inter norm-1.135Intra norm0.357
Top1000noExcludedno
Contacts22H-bonds16
Artifact reasongeometry warning; 13 clashes; 3 protein clashes; high strain Δ 36.8
Residues
ALA111 ALA67 ARG154 ARG277 ASP233 GLU274 GLY199 GLY235 GLY236 GLY237 GLY276 HIS197 LYS69 PHE170 PHE196 PHE238 PRO275 SER195 SER200 THR132 TYR278 TYR389

Protein summary

411 residues
Protein targetT13Atoms6340
Residues411Chains1
Residue summaryVAL:624; LEU:551; LYS:506; ARG:480; PHE:460; ILE:418; ASP:348; GLU:332; THR:322; TYR:315; PRO:308; ALA:290; SER:264; GLY:224; ASN:210; GLN:170

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name1F3TContacts19
PoseOpen native poseHB0
IFP residues
ALA111 ALA67 ARG154 ARG277 ASP332 ASP88 CYS70 GLU274 GLY236 GLY237 GLY276 HIS197 LYS69 PHE238 PRO275 SER200 TYR278 TYR331 TYR389
Current overlap15Native recall0.79
Jaccard0.58RMSD-
HB strict7Strict recall0.78
HB same residue+role5HB role recall0.71
HB same residue5HB residue recall0.71

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
24 0.7549739333923433 -1.59413 -34.7747 10 20 0 0.00 0.00 - no Open
329 0.8698098052673956 -1.45049 -32.341 12 17 0 0.00 0.00 - no Open
317 0.8946384457594485 -1.58597 -34.0011 11 20 0 0.00 0.00 - no Open
28 1.0656347282420564 -1.45916 -33.2626 11 19 0 0.00 0.00 - no Open
356 1.3049353307334395 -0.979504 -15.9888 7 14 0 0.00 0.00 - no Open
18 1.588420314889381 -0.911019 -18.1341 8 13 0 0.00 0.00 - no Open
422 1.6628478945064362 -1.05644 -21.9746 9 14 0 0.00 0.00 - no Open
20 3.0361155172718495 -1.0181 -22.5996 8 16 0 0.00 0.00 - no Open
23 3.1202537945072804 -1.07531 -24.183 8 16 0 0.00 0.00 - no Open
27 3.3132689308519394 -0.966783 -22.6379 4 18 0 0.00 0.00 - no Open
356 3.328134667714495 -0.944168 -25.3759 8 17 0 0.00 0.00 - no Open
344 3.624100808087315 -0.981092 -22.542 4 18 0 0.00 0.00 - no Open
388 4.022832904360227 -0.998263 -23.0614 8 15 0 0.00 0.00 - no Open
13 4.626933943246996 -0.776058 -21.6728 5 15 0 0.00 0.00 - no Open
28 4.830200145190352 -0.821899 -16.9858 6 13 0 0.00 0.00 - no Open
345 4.977153414468411 -0.945005 -21.6885 10 15 0 0.00 0.00 - no Open
317 5.527148258279148 -1.01223 -15.9467 14 19 0 0.00 0.00 - no Open
317 5.568677730743583 -1.13532 -21.0205 16 22 15 0.79 0.71 - 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 -21.020kcal/mol
Ligand efficiency (LE) -0.7785kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.263
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 360.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.42
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 36.80kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 123.28kcal/mol
Minimised FF energy 86.48kcal/mol

SASA & burial

✓ computed
SASA (unbound) 640.0Ų
Total solvent-accessible surface area of free ligand
BSA total 562.4Ų
Buried surface area upon binding
BSA apolar 457.7Ų
Hydrophobic contacts buried
BSA polar 104.7Ų
Polar contacts buried
Fraction buried 87.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 81.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2592.6Ų
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 3461.2Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1392.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)