FAIRMol

OHD_MV-10

Pose ID 4052 Compound 2347 Pose 666

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
T06
T. brucei DHFR T. brucei
Ligand OHD_MV-10
PDB8RHT↗

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 medium Native strong SASA done
Strain ΔE
20.4 kcal/mol
Protein clashes
4
Internal clashes
5
Native overlap
contact recall 0.76, Jaccard 0.76, H-bond role recall 1.00
Burial
99%
Hydrophobic fit
91%
Reason: no major geometry red flags detected
4 protein-contact clashes 5 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.331 kcal/mol/HA) ✓ Good fit quality (FQ -10.41) ✓ Good H-bonds (3 bonds) ✓ Deep burial (99% SASA buried) ✓ Lipophilic contacts well-matched (91%) ✗ High strain energy (20.4 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (4) ✗ Internal clashes (5)
Score
-22.631
kcal/mol
LE
-1.331
kcal/mol/HA
Fit Quality
-10.41
FQ (Leeson)
HAC
17
heavy atoms
MW
251
Da
LogP
1.35
cLogP
Final rank
0.0644
rank score
Inter norm
-1.331
normalised
Contacts
16
H-bonds 6
Strain ΔE
20.4 kcal/mol
SASA buried
99%
Lipo contact
91% BSA apolar/total
SASA unbound
439 Ų
Apolar buried
395 Ų

Interaction summary

HBD 3 HY 7 PI 1 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 3.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes
No clash · clashes detected for this pose.

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
Name8RHTContacts21
PoseOpen native poseHB0
IFP residues
ALA34 ASP54 HIS182 ILE160 ILE47 LEU90 LEU97 MET55 NDP301 PHE233 PHE58 PHE94 PRO91 SER89 THR184 THR86 TRP49 TYR166 TYR57 VAL32 VAL33
Current overlap16Native recall0.76
Jaccard0.76RMSD-
HB strict4Strict recall0.80
HB same residue+role4HB role recall1.00
HB same residue4HB residue recall1.00

Protein summary

223 residues
Protein targetT06Atoms3452
Residues223Chains1
Residue summaryARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; NDP:74

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:NDP301

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
666 0.06435997652772898 -1.33114 -22.6313 6 16 16 0.76 1.00 - 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 -22.631kcal/mol
Ligand efficiency (LE) -1.3313kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.410
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 17HA

Physicochemical properties
Molecular weight 250.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.35
Lipinski: ≤ 5
Rotatable bonds 0

Conformational strain (MMFF94s)
Strain energy (ΔE) 20.44kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -231.01kcal/mol
Minimised FF energy -251.45kcal/mol

SASA & burial

✓ computed
SASA (unbound) 439.4Ų
Total solvent-accessible surface area of free ligand
BSA total 433.9Ų
Buried surface area upon binding
BSA apolar 394.9Ų
Hydrophobic contacts buried
BSA polar 39.1Ų
Polar contacts buried
Fraction buried 98.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 91.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1611.3Ų
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 1808.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 597.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)