FAIRMol

TC358

Pose ID 2941 Compound 44 Pose 231

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
T05
L. major PTR1 L. major
Ligand TC358
PDB7PXX↗

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
22.2 kcal/mol
Protein clashes
2
Internal clashes
3
Native overlap
contact recall 0.82, Jaccard 0.67, H-bond role recall 0.50
Burial
84%
Hydrophobic fit
91%
Reason: no major geometry red flags detected
2 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.686 kcal/mol/HA) ✓ Good fit quality (FQ -6.62) ✓ Good H-bonds (5 bonds) ✓ Deep burial (84% SASA buried) ✓ Lipophilic contacts well-matched (91%) ✗ High strain energy (22.2 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-20.595
kcal/mol
LE
-0.686
kcal/mol/HA
Fit Quality
-6.62
FQ (Leeson)
HAC
30
heavy atoms
MW
402
Da
LogP
3.56
cLogP
Final rank
2.1886
rank score
Inter norm
-0.988
normalised
Contacts
18
H-bonds 6
Strain ΔE
22.2 kcal/mol
SASA buried
84%
Lipo contact
91% BSA apolar/total
SASA unbound
722 Ų
Apolar buried
551 Ų

Interaction summary

HBD 3 HBA 2 HY 8 PI 4 CLASH 3

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

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
NameligandContacts17
PoseOpen native poseHB0
IFP residues
ARG17 GLY225 HIS241 LEU188 LEU226 LEU229 LYS198 MET233 NDP302 PHE113 PRO115 SER111 SER227 TYR191 TYR194 VAL230 ARG287
Current overlap14Native recall0.82
Jaccard0.67RMSD-
HB strict4Strict recall0.57
HB same residue+role3HB role recall0.50
HB same residue3HB residue recall0.60

Protein summary

274 residues
Protein targetT05Atoms4108
Residues274Chains2
Residue summaryLEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108

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:NDP302

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
230 0.5079880905865612 -1.05823 -27.4761 7 16 0 0.00 0.00 - no Open
299 0.6541166288479228 -0.854458 -23.1766 4 15 0 0.00 0.00 - no Open
235 0.9617741215431999 -1.12463 -25.229 6 14 0 0.00 0.00 - no Open
231 2.18855395233315 -0.988386 -20.5952 6 18 14 0.82 0.50 - no Current
229 2.2323899897137838 -1.22394 -27.7163 4 18 0 0.00 0.00 - no Open
218 2.2689055911488274 -0.78972 -23.284 2 18 0 0.00 0.00 - no Open
259 2.2729413366463573 -1.11623 -28.5408 6 22 0 0.00 0.00 - no Open
272 2.457874472716344 -0.902589 -22.2336 4 14 0 0.00 0.00 - no Open
177 2.6921673697430357 -0.935706 -23.0441 7 17 0 0.00 0.00 - no Open
260 3.0169256640293716 -1.16386 -28.6068 6 23 0 0.00 0.00 - no Open
210 3.164995907995662 -1.27123 -28.8488 8 23 0 0.00 0.00 - no Open
276 3.36488331222722 -0.679093 -13.4836 5 10 0 0.00 0.00 - no Open
250 3.403056279509119 -0.752278 -20.1012 5 15 0 0.00 0.00 - no Open
277 3.748241609510073 -0.734284 -18.7968 5 12 0 0.00 0.00 - no Open
363 4.041594586258085 -0.824173 -18.2023 6 18 0 0.00 0.00 - no Open
209 4.429054136335406 -1.09718 -26.8529 8 22 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 -20.595kcal/mol
Ligand efficiency (LE) -0.6865kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.622
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 402.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.56
Lipinski: ≤ 5
Rotatable bonds 10

Conformational strain (MMFF94s)
Strain energy (ΔE) 22.23kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 83.60kcal/mol
Minimised FF energy 61.37kcal/mol

SASA & burial

✓ computed
SASA (unbound) 721.9Ų
Total solvent-accessible surface area of free ligand
BSA total 608.4Ų
Buried surface area upon binding
BSA apolar 551.1Ų
Hydrophobic contacts buried
BSA polar 57.3Ų
Polar contacts buried
Fraction buried 84.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 90.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1789.0Ų
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 2179.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1054.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)