FAIRMol

TC265

Pose ID 5609 Compound 3319 Pose 191

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 TC265

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
91.7 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.71, Jaccard 0.54, H-bond role recall 0.33
Burial
68%
Hydrophobic fit
78%
Reason: strain 91.7 kcal/mol
strain ΔE 91.7 kcal/mol 5 protein-contact clashes 5 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Acceptable LE (-0.292 kcal/mol/HA) ✓ Good fit quality (FQ -3.26) ✓ Good H-bonds (5 bonds) ✓ Deep burial (68% SASA buried) ✓ Lipophilic contacts well-matched (78%) ✗ Extreme strain energy (91.7 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-15.781
kcal/mol
LE
-0.292
kcal/mol/HA
Fit Quality
-3.26
FQ (Leeson)
HAC
54
heavy atoms
MW
776
Da
LogP
2.41
cLogP
Final rank
3.0001
rank score
Inter norm
-0.479
normalised
Contacts
22
H-bonds 9
Strain ΔE
91.7 kcal/mol
SASA buried
68%
Lipo contact
78% BSA apolar/total
SASA unbound
1192 Ų
Apolar buried
632 Ų

Interaction summary

HBD 2 HBA 3 HY 10 PI 0 CLASH 5

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.

PI · π–π interactions
No pi · π–π interactions detected for this pose.

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.
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 overlap15Native recall0.71
Jaccard0.54RMSD-
HB strict2Strict recall0.29
HB same residue+role2HB role recall0.33
HB same residue3HB residue recall0.50

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
191 3.0001177876563068 -0.479431 -15.781 9 22 15 0.71 0.33 - 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 -15.781kcal/mol
Ligand efficiency (LE) -0.2922kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -3.262
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 54HA

Physicochemical properties
Molecular weight 776.0Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.41
Lipinski: ≤ 5
Rotatable bonds 20

Conformational strain (MMFF94s)
Strain energy (ΔE) 91.70kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 163.19kcal/mol
Minimised FF energy 71.49kcal/mol

SASA & burial

✓ computed
SASA (unbound) 1191.7Ų
Total solvent-accessible surface area of free ligand
BSA total 805.3Ų
Buried surface area upon binding
BSA apolar 631.7Ų
Hydrophobic contacts buried
BSA polar 173.6Ų
Polar contacts buried
Fraction buried 67.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 78.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3725.2Ų
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 1674.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)