FAIRMol

TC391

Pose ID 1629 Compound 477 Pose 274

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
T03
L. major DHFR L. major
Ligand TC391

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 high Native strong SASA done
Strain ΔE
22.3 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.60, Jaccard 0.55, H-bond role recall 0.00
Burial
91%
Hydrophobic fit
83%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.798 kcal/mol/HA) ✓ Good fit quality (FQ -7.70) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (91% SASA buried) ✓ Lipophilic contacts well-matched (83%) ✗ High strain energy (22.3 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-23.936
kcal/mol
LE
-0.798
kcal/mol/HA
Fit Quality
-7.70
FQ (Leeson)
HAC
30
heavy atoms
MW
428
Da
LogP
4.90
cLogP
Strain ΔE
22.3 kcal/mol
SASA buried
91%
Lipo contact
83% BSA apolar/total
SASA unbound
703 Ų
Apolar buried
530 Ų

Interaction summary

HB 6 HY 24 PI 2 CLASH 1
Final rank2.045Score-23.936
Inter norm-0.973Intra norm0.175
Top1000noExcludedno
Contacts14H-bonds6
Artifact reasongeometry warning; 13 clashes; 1 protein clash; moderate strain Δ 22.3
Residues
ARG97 ASP52 ILE45 LEU94 LYS57 LYS95 MET53 PHE56 PHE91 PRO88 PRO93 SER86 THR83 VAL87

Protein summary

225 residues
Protein targetT03Atoms3428
Residues225Chains2
Residue summaryLEU:380; ARG:360; VAL:272; LYS:264; ALA:240; GLU:240; PRO:224; PHE:180; THR:154; ILE:152; SER:132; TYR:126; GLN:119; ASN:98; GLY:84; 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

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name3CL9Contacts20
PoseOpen native poseHB0
IFP residues
ALA32 ARG97 ASP52 ILE45 LEU94 LYS57 MET53 NDP301 PHE56 PHE91 PRO88 SER86 THR180 THR54 THR83 TYR162 VAL156 VAL30 VAL31 VAL87
Current overlap12Native recall0.60
Jaccard0.55RMSD-
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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
232 1.8331583620386547 -1.27971 -26.7454 4 18 0 0.00 0.00 - no Open
280 2.0200071560901884 -0.858313 -23.3297 3 18 0 0.00 0.00 - no Open
274 2.045457668570819 -0.972567 -23.9357 6 14 12 0.60 0.00 - no Current
166 2.6403647932585232 -0.945898 -27.3365 11 17 0 0.00 0.00 - no Open
252 2.7011556067534275 -0.828299 -17.981 8 15 0 0.00 0.00 - no Open
301 2.747981289497286 -0.894508 -23.189 4 18 0 0.00 0.00 - no Open
164 2.7801382971405904 -0.980978 -23.9123 8 18 0 0.00 0.00 - no Open
259 2.982627401034303 -0.855249 -21.6476 7 16 0 0.00 0.00 - no Open
365 3.608801145484245 -0.888327 -22.7927 5 16 0 0.00 0.00 - no Open
221 3.673195067444817 -1.01885 -23.2926 9 17 0 0.00 0.00 - no Open
198 3.840362266733292 -0.951165 -20.9586 6 18 1 0.05 0.00 - no Open
337 4.12591610565581 -0.761025 -21.4826 7 13 0 0.00 0.00 - no Open
183 4.337579311682156 -1.02771 -24.7008 7 20 0 0.00 0.00 - no Open
221 4.478220481332508 -1.00163 -22.7724 5 19 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 -23.936kcal/mol
Ligand efficiency (LE) -0.7979kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.696
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 427.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.90
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 22.31kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 76.32kcal/mol
Minimised FF energy 54.01kcal/mol

SASA & burial

✓ computed
SASA (unbound) 703.4Ų
Total solvent-accessible surface area of free ligand
BSA total 641.1Ų
Buried surface area upon binding
BSA apolar 530.3Ų
Hydrophobic contacts buried
BSA polar 110.9Ų
Polar contacts buried
Fraction buried 91.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 82.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1601.8Ų
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 1820.7Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 798.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)