FAIRMol

OSA_Lib_273

Pose ID 5569 Compound 3231 Pose 151

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
T09
L. major DHFR-TS L. major
Ligand OSA_Lib_273

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
26.8 kcal/mol
Protein clashes
0
Internal clashes
12
Native overlap
contact recall 0.76, Jaccard 0.67, H-bond role recall 0.00
Burial
89%
Hydrophobic fit
100%
Reason: 12 internal clashes
12 intramolecular clashes 41% of hydrophobic surface appears solvent-exposed (11/27 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.716 kcal/mol/HA) ✓ Good fit quality (FQ -6.91) ✓ Deep burial (89% SASA buried) ✓ Lipophilic contacts well-matched (100%) ✗ High strain energy (26.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-21.490
kcal/mol
LE
-0.716
kcal/mol/HA
Fit Quality
-6.91
FQ (Leeson)
HAC
30
heavy atoms
MW
406
Da
LogP
1.89
cLogP
Final rank
1.7093
rank score
Inter norm
-0.863
normalised
Contacts
19
H-bonds 1
Strain ΔE
26.8 kcal/mol
SASA buried
89%
Lipo contact
100% BSA apolar/total
SASA unbound
717 Ų
Apolar buried
638 Ų

Interaction summary

HBD 1 HY 10 PI 1 CLASH 0

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 1.

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.
Name3CL9Contacts21
PoseOpen native poseHB0
IFP residues
NDP301 ALA32 ARG97 ASP52 GLY157 ILE45 LEU94 LYS57 MET53 PHE55 PHE56 PHE91 PRO88 SER86 THR180 THR83 TYR162 VAL156 VAL30 VAL31 VAL87
Current overlap16Native recall0.76
Jaccard0.67RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

511 residues
Protein targetT09Atoms8170
Residues511Chains2
Residue summaryLEU:1064; ARG:840; LYS:572; GLU:570; VAL:528; PHE:460; ILE:456; ALA:440; PRO:420; THR:406; TYR:357; ASP:312; GLN:289; ASN:238; SER:231; GLY:224

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
151 1.7092965975281298 -0.862925 -21.49 1 19 16 0.76 0.00 - 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 -21.490kcal/mol
Ligand efficiency (LE) -0.7163kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.910
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 405.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.89
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 26.81kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 186.82kcal/mol
Minimised FF energy 160.01kcal/mol

SASA & burial

✓ computed
SASA (unbound) 717.0Ų
Total solvent-accessible surface area of free ligand
BSA total 638.1Ų
Buried surface area upon binding
BSA apolar 638.1Ų
Hydrophobic contacts buried
BSA polar 0.0Ų
Polar contacts buried
Fraction buried 89.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 100.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3485.4Ų
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 4428.5Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1660.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)