FAIRMol

OHD_Leishmania_466

Pose ID 8144 Compound 3204 Pose 14

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_Leishmania_466
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
Weak or marginal quality
Binding strong Geometry medium Native strong SASA done
Strain ΔE
8.4 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.63, Jaccard 0.48, H-bond role recall 0.29
Burial
85%
Hydrophobic fit
87%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.206 kcal/mol/HA) ✓ Good fit quality (FQ -10.81) ✓ Good H-bonds (5 bonds) ✓ Deep burial (85% SASA buried) ✓ Lipophilic contacts well-matched (87%) ✗ Moderate strain (8.4 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-28.938
kcal/mol
LE
-1.206
kcal/mol/HA
Fit Quality
-10.81
FQ (Leeson)
HAC
24
heavy atoms
MW
318
Da
LogP
3.85
cLogP
Final rank
2.6264
rank score
Inter norm
-1.209
normalised
Contacts
18
H-bonds 5
Strain ΔE
8.4 kcal/mol
SASA buried
85%
Lipo contact
87% BSA apolar/total
SASA unbound
592 Ų
Apolar buried
439 Ų

Interaction summary

HBD 1 HBA 4 HY 4 PI 2 CLASH 4

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 4.

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 overlap12Native recall0.63
Jaccard0.48RMSD-
HB strict2Strict recall0.22
HB same residue+role2HB role recall0.29
HB same residue2HB residue recall0.29

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
30 1.2456351858118588 -1.18084 -27.5637 5 15 0 0.00 0.00 - no Open
14 2.626370879416053 -1.2094 -28.9375 5 18 12 0.63 0.29 - 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 -28.938kcal/mol
Ligand efficiency (LE) -1.2057kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.806
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 24HA

Physicochemical properties
Molecular weight 318.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.85
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 8.39kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 49.76kcal/mol
Minimised FF energy 41.37kcal/mol

SASA & burial

✓ computed
SASA (unbound) 592.3Ų
Total solvent-accessible surface area of free ligand
BSA total 504.5Ų
Buried surface area upon binding
BSA apolar 439.0Ų
Hydrophobic contacts buried
BSA polar 65.5Ų
Polar contacts buried
Fraction buried 85.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 87.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2617.1Ų
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 1370.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)