FAIRMol

OHD_MAC_18

Pose ID 8450 Compound 490 Pose 320

DB fairmolDocking 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_18
PDB1F3T↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
42.5 kcal/mol
Protein clashes
6
Internal clashes
6
Native overlap
contact recall 0.84, Jaccard 0.52, H-bond role recall 0.43
Burial
82%
Hydrophobic fit
73%
Reason: 6 internal clashes, strain 42.5 kcal/mol
strain ΔE 42.5 kcal/mol 6 protein-contact clashes 6 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.649 kcal/mol/HA) ✓ Good fit quality (FQ -6.49) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (82% SASA buried) ✓ Lipophilic contacts well-matched (73%) ✗ Extreme strain energy (42.5 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14)
Score
-22.061
kcal/mol
LE
-0.649
kcal/mol/HA
Fit Quality
-6.49
FQ (Leeson)
HAC
34
heavy atoms
MW
463
Da
LogP
2.49
cLogP
Final rank
3.7789
rank score
Inter norm
-0.905
normalised
Contacts
28
H-bonds 16
Strain ΔE
42.5 kcal/mol
SASA buried
82%
Lipo contact
73% BSA apolar/total
SASA unbound
781 Ų
Apolar buried
472 Ų

Interaction summary

HBD 2 HBA 7 PC 1 HY 2 PI 4 CLASH 6

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 6.

PC · Polar contacts (possible, no H geometry)
HBD?/HBA? — heavy-atom distance only, H geometry unavailable. May be real H-bonds.

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

HY · Hydrophobic contacts

CLASH · Clashes

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
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 overlap16Native recall0.84
Jaccard0.52RMSD-
HB strict4Strict recall0.44
HB same residue+role3HB role recall0.43
HB same residue4HB residue recall0.57

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
430 2.59197919835503 -0.76148 -25.2954 5 15 0 0.00 0.00 - no Open
319 2.7218578470903583 -0.945078 -27.2269 14 17 0 0.00 0.00 - no Open
428 2.79456012805537 -0.880938 -20.3366 8 18 0 0.00 0.00 - no Open
336 3.2419444705772915 -1.0213 -19.9514 8 17 0 0.00 0.00 - no Open
320 3.778930126035148 -0.904558 -22.0607 16 28 16 0.84 0.43 - no Current
356 4.4971483304172395 -0.778227 -21.2656 14 18 0 0.00 0.00 - no Open
464 4.517879810668577 -0.77068 -22.8725 7 19 0 0.00 0.00 - no Open
391 4.742137285786799 -0.8613 -27.9883 6 17 0 0.00 0.00 - no Open
342 4.822952678317703 -0.931528 -24.8768 13 18 0 0.00 0.00 - no Open
396 4.864535502025708 -0.81227 -25.2088 10 19 0 0.00 0.00 - no Open
358 5.068564575638491 -0.79463 -17.726 8 19 0 0.00 0.00 - no Open
324 5.551177698279277 -1.05191 -27.6251 16 17 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 -22.061kcal/mol
Ligand efficiency (LE) -0.6488kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.492
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 34HA

Physicochemical properties
Molecular weight 463.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.49
Lipinski: ≤ 5
Rotatable bonds 13

Conformational strain (MMFF94s)
Strain energy (ΔE) 42.50kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 117.86kcal/mol
Minimised FF energy 75.36kcal/mol

SASA & burial

✓ computed
SASA (unbound) 780.7Ų
Total solvent-accessible surface area of free ligand
BSA total 644.4Ų
Buried surface area upon binding
BSA apolar 472.3Ų
Hydrophobic contacts buried
BSA polar 172.2Ų
Polar contacts buried
Fraction buried 82.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 73.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2669.7Ų
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 1385.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)