FAIRMol

TC391

Pose ID 6262 Compound 477 Pose 166

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 TC391

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 high Native strong SASA done
Strain ΔE
16.6 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.94, Jaccard 0.89, H-bond role recall 0.55
Burial
68%
Hydrophobic fit
75%
Reason: no major geometry red flags detected
2 protein-contact clashes 61% of hydrophobic surface is solvent-exposed (14/23 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 (-0.911 kcal/mol/HA) ✓ Good fit quality (FQ -8.79) ✓ Strong H-bond network (11 bonds) ✓ Deep burial (68% SASA buried) ✓ Lipophilic contacts well-matched (75%) ✗ Moderate strain (16.6 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-27.337
kcal/mol
LE
-0.911
kcal/mol/HA
Fit Quality
-8.79
FQ (Leeson)
HAC
30
heavy atoms
MW
428
Da
LogP
4.90
cLogP
Strain ΔE
16.6 kcal/mol
SASA buried
68%
Lipo contact
75% BSA apolar/total
SASA unbound
700 Ų
Apolar buried
360 Ų

Interaction summary

HB 11 HY 3 PI 2 CLASH 2 ⚠ Exposure 60%

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
61% of hydrophobic surface is solvent-exposed (14/23 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 23 Buried (contacted) 9 Exposed 14 LogP 4.9 H-bonds 11
Exposed fragments: phenyl (6/6 atoms exposed)phenyl (4/6 atoms exposed)aliphatic chain/group (6 atoms exposed)
Final rank2.640Score-27.337
Inter norm-0.946Intra norm0.035
Top1000noExcludedno
Contacts17H-bonds11
Artifact reasongeometry warning; 12 clashes; 1 protein clash
Residues
ALA15 ARG116 ARG140 ARG144 ASN106 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 SER46 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 overlap16Native recall0.94
Jaccard0.89RMSD-
HB strict6Strict recall0.46
HB same residue+role6HB role recall0.55
HB same residue6HB residue recall0.55

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
232 1.8331583620386547 -1.27971 -26.7454 4 18 0 0.00 0.00 - no Open
280 2.0200071560901884 -0.858313 -23.3297 3 18 0 0.00 0.00 - no Open
274 2.045457668570819 -0.972567 -23.9357 6 14 0 0.00 0.00 - no Open
166 2.6403647932585232 -0.945898 -27.3365 11 17 16 0.94 0.55 - no Current
252 2.7011556067534275 -0.828299 -17.981 8 15 0 0.00 0.00 - no Open
301 2.747981289497286 -0.894508 -23.189 4 18 0 0.00 0.00 - no Open
164 2.7801382971405904 -0.980978 -23.9123 8 18 0 0.00 0.00 - no Open
259 2.982627401034303 -0.855249 -21.6476 7 16 0 0.00 0.00 - no Open
365 3.608801145484245 -0.888327 -22.7927 5 16 0 0.00 0.00 - no Open
221 3.673195067444817 -1.01885 -23.2926 9 17 0 0.00 0.00 - no Open
198 3.840362266733292 -0.951165 -20.9586 6 18 0 0.00 0.00 - no Open
337 4.12591610565581 -0.761025 -21.4826 7 13 0 0.00 0.00 - no Open
183 4.337579311682156 -1.02771 -24.7008 7 20 5 0.29 0.27 - no Open
221 4.478220481332508 -1.00163 -22.7724 5 19 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 -27.337kcal/mol
Ligand efficiency (LE) -0.9112kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.790
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 427.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.90
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 16.57kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 64.95kcal/mol
Minimised FF energy 48.38kcal/mol

SASA & burial

✓ computed
SASA (unbound) 699.5Ų
Total solvent-accessible surface area of free ligand
BSA total 479.5Ų
Buried surface area upon binding
BSA apolar 359.7Ų
Hydrophobic contacts buried
BSA polar 119.8Ų
Polar contacts buried
Fraction buried 68.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 75.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2300.7Ų
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 2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 670.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)