FAIRMol

OHD_MAC_29

Pose ID 6402 Compound 654 Pose 306

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
T10
L. infantum R5P L. infantum
Ligand OHD_MAC_29

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
42.3 kcal/mol
Protein clashes
11
Internal clashes
11
Native overlap
contact recall 0.88, Jaccard 0.79, H-bond role recall 0.55
Burial
73%
Hydrophobic fit
74%
Reason: 11 protein-contact clashes, 11 internal clashes, strain 42.3 kcal/mol
strain ΔE 42.3 kcal/mol 11 protein-contact clashes 11 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 ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.675 kcal/mol/HA) ✓ Good fit quality (FQ -6.58) ✓ Strong H-bond network (16 bonds) ✓ Deep burial (73% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ Extreme strain energy (42.3 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14)
Score
-20.934
kcal/mol
LE
-0.675
kcal/mol/HA
Fit Quality
-6.58
FQ (Leeson)
HAC
31
heavy atoms
MW
442
Da
LogP
3.52
cLogP
Strain ΔE
42.3 kcal/mol
SASA buried
73%
Lipo contact
74% BSA apolar/total
SASA unbound
685 Ų
Apolar buried
373 Ų

Interaction summary

HB 16 HY 3 PI 1 CLASH 11 ⚠ Exposure 68%

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
🚨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 3.52 H-bonds 16
Exposed fragments: phenyl (6/6 atoms exposed)phenyl (4/6 atoms exposed)phenyl (4/6 atoms exposed)aliphatic chain/group (1 atom exposed)
Final rank6.882Score-20.934
Inter norm-0.877Intra norm0.186
Top1000noExcludedno
Contacts17H-bonds16
Artifact reasongeometry warning; 14 clashes; 3 protein clashes; high strain Δ 42.3
Residues
ARG116 ARG140 ARG144 ASN106 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 SER46 THR45 THR74 TYR49

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 overlap15Native recall0.88
Jaccard0.79RMSD-
HB strict5Strict recall0.38
HB same residue+role6HB role recall0.55
HB same residue7HB residue recall0.64

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
345 1.281160982199155 -1.09103 -29.3489 9 14 0 0.00 0.00 - no Open
346 2.086611465644449 -0.779319 -19.2191 9 20 0 0.00 0.00 - no Open
368 3.1889186452939353 -0.669263 -11.7161 9 13 0 0.00 0.00 - no Open
438 3.2731217248448337 -0.748078 -18.0424 3 14 0 0.00 0.00 - no Open
394 3.6894223208881654 -0.987747 -21.9886 6 18 0 0.00 0.00 - no Open
369 3.8014505493670785 -0.765838 -15.6973 7 16 0 0.00 0.00 - no Open
363 3.857012961043758 -0.834962 -24.8622 2 15 0 0.00 0.00 - no Open
344 4.302709681412365 -0.993175 -25.758 16 25 0 0.00 0.00 - no Open
304 4.332364877354195 -1.06815 -28.6066 10 21 0 0.00 0.00 - no Open
360 5.131852192260474 -0.967822 -24.7863 11 17 0 0.00 0.00 - no Open
435 5.45459249045296 -0.970835 -27.0132 8 13 0 0.00 0.00 - no Open
306 6.882292088589973 -0.876724 -20.9345 16 17 15 0.88 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 -20.934kcal/mol
Ligand efficiency (LE) -0.6753kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.579
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 441.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.52
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 42.29kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 112.82kcal/mol
Minimised FF energy 70.53kcal/mol

SASA & burial

✓ computed
SASA (unbound) 684.6Ų
Total solvent-accessible surface area of free ligand
BSA total 501.6Ų
Buried surface area upon binding
BSA apolar 372.9Ų
Hydrophobic contacts buried
BSA polar 128.7Ų
Polar contacts buried
Fraction buried 73.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2248.4Ų
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 702.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)