FAIRMol

OHD_MAC_36

Pose ID 6405 Compound 220 Pose 309

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
T10
L. infantum R5P L. infantum
Ligand OHD_MAC_36

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
29.5 kcal/mol
Protein clashes
7
Internal clashes
7
Native overlap
contact recall 0.71, Jaccard 0.60, H-bond role recall 0.55
Burial
75%
Hydrophobic fit
75%
Reason: 7 internal clashes
7 protein-contact clashes 7 intramolecular clashes 68% of hydrophobic surface is solvent-exposed (13/19 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.559 kcal/mol/HA) ✓ Good fit quality (FQ -5.39) ✓ Strong H-bond network (14 bonds) ✓ Deep burial (75% SASA buried) ✓ Lipophilic contacts well-matched (75%) ✗ High strain energy (29.5 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-16.766
kcal/mol
LE
-0.559
kcal/mol/HA
Fit Quality
-5.39
FQ (Leeson)
HAC
30
heavy atoms
MW
424
Da
LogP
3.38
cLogP
Strain ΔE
29.5 kcal/mol
SASA buried
75%
Lipo contact
75% BSA apolar/total
SASA unbound
688 Ų
Apolar buried
387 Ų

Interaction summary

HB 14 HY 3 PI 2 CLASH 7 ⚠ Exposure 68%
🚨Solvent-exposed hydrophobic surface — desolvation penalty likely
68% of hydrophobic surface is solvent-exposed (13/19 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Non-polar atoms 19 Buried (contacted) 6 Exposed 13 LogP 3.38 H-bonds 14
Exposed fragments: phenyl (6/6 atoms exposed)phenyl (4/6 atoms exposed)phenyl (4/6 atoms exposed)aliphatic chain/group (1 atom exposed)
Final rank5.313Score-16.766
Inter norm-0.875Intra norm0.316
Top1000noExcludedno
Contacts15H-bonds14
Artifact reasongeometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 29.5
Residues
ARG116 ARG140 ARG144 ASN106 ASP44 CYS72 GLY73 GLY77 HIS105 HIS14 HIS141 SER46 THR45 THR74 TYR49

Protein summary

155 residues
Protein targetT10Atoms4590
Residues155Chains1
Residue summaryILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name6FXWContacts17
PoseOpen native poseHB0
IFP residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 THR74 TYR49
Current overlap12Native recall0.71
Jaccard0.60RMSD-
HB strict6Strict recall0.46
HB same residue+role6HB role recall0.55
HB same residue7HB residue recall0.64

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
348 1.2100144411566822 -1.1538 -30.0904 8 14 0 0.00 0.00 - no Open
440 1.5676082891596326 -0.944621 -26.2353 6 17 0 0.00 0.00 - no Open
324 1.953134084273393 -1.11057 -27.5044 10 13 0 0.00 0.00 - no Open
366 2.2621186422673074 -0.969443 -20.4956 4 16 0 0.00 0.00 - no Open
395 3.0456434028459523 -0.899025 -26.9428 4 19 0 0.00 0.00 - no Open
404 3.8699170341381035 -0.865306 -16.7738 8 18 0 0.00 0.00 - no Open
441 4.081786304937585 -0.850126 -23.0145 5 13 0 0.00 0.00 - no Open
308 4.168792251622847 -1.07508 -26.8228 10 20 0 0.00 0.00 - no Open
332 4.318025370457191 -1.10906 -19.6858 11 21 0 0.00 0.00 - no Open
346 4.7100997309679045 -1.08757 -25.9544 15 23 0 0.00 0.00 - no Open
362 4.900785009688223 -0.929405 -16.6604 15 17 0 0.00 0.00 - no Open
354 5.137261587746673 -0.910504 -14.9944 8 15 0 0.00 0.00 - no Open
348 5.166887790616978 -0.859874 -15.7312 7 21 0 0.00 0.00 - no Open
309 5.312767912161138 -0.875177 -16.7657 14 15 12 0.71 0.55 - 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 -16.766kcal/mol
Ligand efficiency (LE) -0.5589kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.391
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 423.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.38
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 29.53kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 88.50kcal/mol
Minimised FF energy 58.97kcal/mol

SASA & burial

✓ computed
SASA (unbound) 688.4Ų
Total solvent-accessible surface area of free ligand
BSA total 516.8Ų
Buried surface area upon binding
BSA apolar 387.3Ų
Hydrophobic contacts buried
BSA polar 129.5Ų
Polar contacts buried
Fraction buried 75.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2263.8Ų
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 2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 684.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)