FAIRMol

TC369

Pose ID 5615 Compound 551 Pose 197

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
T09
L. major DHFR-TS L. major
Ligand TC369

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
31.7 kcal/mol
Protein clashes
0
Internal clashes
14
Native overlap
contact recall 0.57, Jaccard 0.46, H-bond role recall 0.00
Burial
92%
Hydrophobic fit
81%
Reason: 14 internal clashes
14 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.916 kcal/mol/HA) ✓ Good fit quality (FQ -8.84) ✓ Good H-bonds (4 bonds) ✓ Deep burial (92% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ Very high strain energy (31.7 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14)
Score
-27.480
kcal/mol
LE
-0.916
kcal/mol/HA
Fit Quality
-8.84
FQ (Leeson)
HAC
30
heavy atoms
MW
428
Da
LogP
3.96
cLogP
Strain ΔE
31.7 kcal/mol
SASA buried
92%
Lipo contact
81% BSA apolar/total
SASA unbound
657 Ų
Apolar buried
492 Ų

Interaction summary

HB 4 HY 24 PI 2 CLASH 0
Final rank2.868Score-27.480
Inter norm-1.036Intra norm0.120
Top1000noExcludedno
Contacts17H-bonds4
Artifact reasongeometry warning; 14 clashes; 2 protein clashes; high strain Δ 31.7
Residues
NDP301 ALA32 ARG48 ASP52 ILE45 LEU94 MET53 PHE56 PRO50 PRO88 SER44 SER86 THR83 TRP47 VAL156 VAL49 VAL87

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

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 overlap12Native recall0.57
Jaccard0.46RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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
No clash · clashes detected for this pose.

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
231 0.6014207356700648 -1.25321 -34.8174 5 16 0 0.00 0.00 - no Open
279 0.8504988960722657 -0.894167 -21.6384 6 19 0 0.00 0.00 - no Open
236 1.3083528962839743 -1.11776 -29.9104 4 16 0 0.00 0.00 - no Open
240 1.6299506770483856 -1.36717 -33.9407 4 17 0 0.00 0.00 - no Open
220 1.907698405551547 -0.951242 -21.9792 5 12 0 0.00 0.00 - no Open
244 1.9490770946923228 -1.20293 -34.136 7 16 0 0.00 0.00 - no Open
169 1.9707547428552354 -1.00186 -25.4722 8 19 0 0.00 0.00 - no Open
180 2.5014619286579576 -1.01708 -28.624 12 21 0 0.00 0.00 - no Open
264 2.7503390295192998 -0.880821 -21.3824 8 15 0 0.00 0.00 - no Open
165 2.77418758404451 -0.994655 -25.2548 10 17 0 0.00 0.00 - no Open
364 2.8667019787780563 -0.791058 -20.2445 7 10 0 0.00 0.00 - no Open
197 2.867821243861192 -1.03605 -27.4804 4 17 12 0.57 0.00 - no Current
309 3.2254665102249094 -0.900419 -26.4298 4 19 0 0.00 0.00 - no Open
228 3.4221328759899046 -0.818918 -19.4455 6 13 0 0.00 0.00 - no Open
190 3.711702843008295 -1.02661 -29.2265 10 20 0 0.00 0.00 - no Open
336 3.838572716904155 -0.771486 -20.5454 6 13 0 0.00 0.00 - no Open
372 4.383389719759655 -0.920685 -23.3789 10 11 0 0.00 0.00 - no Open
258 4.612847442136598 -0.816328 -20.9905 6 18 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 -27.480kcal/mol
Ligand efficiency (LE) -0.9160kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.836
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 427.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.96
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 31.72kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 86.83kcal/mol
Minimised FF energy 55.11kcal/mol

SASA & burial

✓ computed
SASA (unbound) 657.4Ų
Total solvent-accessible surface area of free ligand
BSA total 605.2Ų
Buried surface area upon binding
BSA apolar 491.8Ų
Hydrophobic contacts buried
BSA polar 113.5Ų
Polar contacts buried
Fraction buried 92.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 81.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3309.3Ų
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 4428.5Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1648.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)