FAIRMol

OHD_Schistosoma_101

Pose ID 7485 Compound 2478 Pose 33

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
T12
T. brucei R5P T. brucei
Ligand OHD_Schistosoma_101
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
Likely artefact or unreliable pose
Binding strong Geometry medium Native strong SASA done
Strain ΔE
31.7 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.81, Jaccard 0.68, H-bond role recall 0.40
Burial
74%
Hydrophobic fit
72%
Reason: no major geometry red flags detected
1 protein-contact clashes 60% of hydrophobic surface is solvent-exposed (12/20 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 (-0.667 kcal/mol/HA) ✓ Good fit quality (FQ -6.30) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (74% SASA buried) ✓ Lipophilic contacts well-matched (72%) ✗ Very high strain energy (31.7 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (8) ✗ Many internal clashes (10)
Score
-18.687
kcal/mol
LE
-0.667
kcal/mol/HA
Fit Quality
-6.30
FQ (Leeson)
HAC
28
heavy atoms
MW
435
Da
LogP
4.72
cLogP
Final rank
1.4611
rank score
Inter norm
-1.065
normalised
Contacts
16
H-bonds 8
Strain ΔE
31.7 kcal/mol
SASA buried
74%
Lipo contact
72% BSA apolar/total
SASA unbound
676 Ų
Apolar buried
363 Ų

Interaction summary

HBA 7 HY 3 PI 1 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 6.

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: 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 strict4Strict recall0.33
HB same residue+role4HB role recall0.40
HB same residue4HB residue recall0.40

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
36 0.9849906716555712 -0.896284 -21.2802 2 21 0 0.00 0.00 - no Open
33 1.4611482615974387 -1.06504 -18.6868 8 16 13 0.81 0.40 - no Current
33 2.9005786608162447 -0.814156 -17.7739 10 16 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 -18.687kcal/mol
Ligand efficiency (LE) -0.6674kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.300
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 435.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.72
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 31.74kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -3.44kcal/mol
Minimised FF energy -35.18kcal/mol

SASA & burial

✓ computed
SASA (unbound) 676.0Ų
Total solvent-accessible surface area of free ligand
BSA total 502.9Ų
Buried surface area upon binding
BSA apolar 363.1Ų
Hydrophobic contacts buried
BSA polar 139.8Ų
Polar contacts buried
Fraction buried 74.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 72.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2138.5Ų
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 844.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)