FAIRMol

OHD_Schistosoma_119

Pose ID 7487 Compound 383 Pose 35

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
T12
T. brucei R5P T. brucei
Ligand OHD_Schistosoma_119
PDB6FXS↗

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
4
Internal clashes
4
Native overlap
contact recall 0.81, Jaccard 0.68, H-bond role recall 0.50
Burial
73%
Hydrophobic fit
67%
Reason: strain 42.5 kcal/mol
strain ΔE 42.5 kcal/mol 4 protein-contact clashes 4 intramolecular clashes 38% of hydrophobic surface appears solvent-exposed (8/21 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.997 kcal/mol/HA) ✓ Good fit quality (FQ -9.41) ✓ Strong H-bond network (13 bonds) ✓ Deep burial (73% SASA buried) ✓ Lipophilic contacts well-matched (67%) ✗ Extreme strain energy (42.5 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-27.922
kcal/mol
LE
-0.997
kcal/mol/HA
Fit Quality
-9.41
FQ (Leeson)
HAC
28
heavy atoms
MW
393
Da
LogP
3.58
cLogP
Strain ΔE
42.5 kcal/mol
SASA buried
73%
Lipo contact
67% BSA apolar/total
SASA unbound
691 Ų
Apolar buried
341 Ų

Interaction summary

HB 13 HY 8 PI 4 CLASH 4 ⚠ Exposure 38%

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
⚠️Partial hydrophobic solvent exposure
38% of hydrophobic surface appears solvent-exposed (8/21 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 21 Buried (contacted) 13 Exposed 8 LogP 3.58 H-bonds 13
Exposed fragments: phenyl (6/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
Final rank5.976Score-27.922
Inter norm-1.134Intra norm0.137
Top1000noExcludedno
Contacts16H-bonds13
Artifact reasongeometry warning; 13 clashes; 4 protein clashes; high strain Δ 39.6
Residues
ARG140 ARG144 ASN106 HIS105 HIS141 LEU145 MET101 TYR135 ARG46 CYS72 GLY73 GLY77 HIS14 ILE15 SER74 TYR49

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name6FXSContacts16
PoseOpen native poseHB0
IFP residues
ARG140 ARG144 ASN106 HIS105 HIS141 ARG46 ASP13 CYS72 GLY73 GLY75 GLY77 HIS14 ILE15 ILE76 SER74 TYR49
Current overlap13Native recall0.81
Jaccard0.68RMSD-
HB strict6Strict recall0.50
HB same residue+role5HB role recall0.50
HB same residue5HB residue recall0.50

Protein summary

302 residues
Protein targetT12Atoms4598
Residues302Chains2
Residue summaryARG:576; ILE:456; VAL:448; GLU:360; ALA:340; LEU:304; TYR:252; HIS:204; PRO:196; THR:196; GLY:182; LYS:176; ASP:168; PHE:160; MET:153; SER:121

Receptor context

1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1 Excluded HETATM 0
Kept cofactors / ions
A:CSD72

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
43 1.1728836106535168 -1.15406 -31.1202 9 15 0 0.00 0.00 - no Open
20 1.5080412680464408 -1.19861 -29.6204 13 19 0 0.00 0.00 - no Open
33 1.565675456546163 -0.805172 -22.1294 8 15 0 0.00 0.00 - no Open
47 2.257128692601215 -1.14501 -33.9816 4 17 0 0.00 0.00 - no Open
34 2.4507228953981053 -0.956091 -24.0652 3 15 0 0.00 0.00 - no Open
34 2.9344294306635303 -1.03576 -26.0298 5 16 0 0.00 0.00 - no Open
21 3.244451123765894 -0.958338 -28.4656 9 18 5 0.31 0.20 - no Open
37 3.2541776923072754 -0.94766 -25.8329 7 20 0 0.00 0.00 - no Open
33 3.3373689399605038 -1.06988 -32.9082 7 15 0 0.00 0.00 - no Open
24 3.5583407345718885 -1.08027 -29.9241 11 16 0 0.00 0.00 - no Open
42 3.6105363889928936 -0.880375 -23.1448 9 16 0 0.00 0.00 - no Open
36 3.6772301933141605 -0.886989 -25.4605 8 18 0 0.00 0.00 - no Open
22 3.9398829104489517 -0.820834 -22.4978 7 13 0 0.00 0.00 - no Open
35 5.976485328510418 -1.13445 -27.9224 13 16 13 0.81 0.50 - 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 -27.922kcal/mol
Ligand efficiency (LE) -0.9972kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.414
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 393.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.58
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 42.51kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 50.72kcal/mol
Minimised FF energy 8.21kcal/mol

SASA & burial

✓ computed
SASA (unbound) 690.6Ų
Total solvent-accessible surface area of free ligand
BSA total 507.2Ų
Buried surface area upon binding
BSA apolar 341.3Ų
Hydrophobic contacts buried
BSA polar 165.9Ų
Polar contacts buried
Fraction buried 73.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 67.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2164.1Ų
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 2454.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 813.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)