FAIRMol

TC235

Pose ID 2930 Compound 2009 Pose 220

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 TC235
PDB7PXX↗

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
44.8 kcal/mol
Protein clashes
3
Internal clashes
6
Native overlap
contact recall 0.65, Jaccard 0.58, H-bond role recall 0.67
Burial
78%
Hydrophobic fit
85%
Reason: 6 internal clashes, strain 44.8 kcal/mol
strain ΔE 44.8 kcal/mol 3 protein-contact clashes 6 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.017 kcal/mol/HA) ✓ Good fit quality (FQ -9.49) ✓ Good H-bonds (5 bonds) ✓ Deep burial (78% SASA buried) ✓ Lipophilic contacts well-matched (85%) ✗ Extreme strain energy (44.8 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (5) ✗ Many internal clashes (12)
Score
-27.468
kcal/mol
LE
-1.017
kcal/mol/HA
Fit Quality
-9.49
FQ (Leeson)
HAC
27
heavy atoms
MW
386
Da
LogP
2.38
cLogP
Final rank
1.1343
rank score
Inter norm
-1.079
normalised
Contacts
13
H-bonds 10
Strain ΔE
44.8 kcal/mol
SASA buried
78%
Lipo contact
85% BSA apolar/total
SASA unbound
644 Ų
Apolar buried
426 Ų

Interaction summary

HBD 3 HBA 2 HY 5 PI 2 CLASH 6

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.

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 overlap11Native recall0.65
Jaccard0.58RMSD-
HB strict4Strict recall0.57
HB same residue+role4HB role recall0.67
HB same residue4HB residue recall0.80

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
220 1.1342600782510808 -1.07882 -27.4677 10 13 11 0.65 0.67 - no Current
331 3.566169534238992 -0.9636 -22.5397 4 17 0 0.00 0.00 - no Open
239 3.7324785645160805 -0.827405 -22.58 7 12 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 -27.468kcal/mol
Ligand efficiency (LE) -1.0173kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.491
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 385.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.38
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 44.81kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 10.16kcal/mol
Minimised FF energy -34.65kcal/mol

SASA & burial

✓ computed
SASA (unbound) 644.2Ų
Total solvent-accessible surface area of free ligand
BSA total 499.8Ų
Buried surface area upon binding
BSA apolar 426.4Ų
Hydrophobic contacts buried
BSA polar 73.4Ų
Polar contacts buried
Fraction buried 77.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 85.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1702.5Ų
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 1024.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)