FAIRMol

ligand

Pose ID 3386 Compound 2319

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
T05
L. major PTR1 L. major
Ligand ligand
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 weak Geometry high Native strong SASA done
Strain ΔE
20.3 kcal/mol
Protein clashes
0
Internal clashes
0
Native overlap
contact recall 1.00, Jaccard 1.00, H-bond role recall 1.00
Burial
76%
Hydrophobic fit
63%
Reason: no major geometry red flags detected
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Strong H-bond network (9 bonds) ✓ Deep burial (76% SASA buried) ✓ Lipophilic contacts well-matched (63%) ✗ High strain energy (20.3 kcal/mol)
HAC
32
heavy atoms
MW
439
Da
LogP
-2.71
cLogP
Strain ΔE
20.3 kcal/mol
SASA buried
76%
Lipo contact
63% BSA apolar/total
SASA unbound
702 Ų
Apolar buried
339 Ų

Interaction summary

HB 9 HY 17 PI 4 CLASH 0
Final rank-Score-
Inter norm-Intra norm-
Top1000noExcludedno
Contacts17H-bonds9
Artifact reasonNative reference ligand
Residues
ARG17 GLY225 HIS241 LEU188 LEU226 LEU229 LYS198 MET233 NDP302 PHE113 PRO115 SER111 SER227 TYR191 TYR194 VAL230 ARG287

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

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 overlap17Native recall1.00
Jaccard1.00RMSD0.00 Å
HB strict7Strict recall1.00
HB same residue+role6HB role recall1.00
HB same residue5HB residue recall1.00

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
- ★ Native - - - 9 17 17 1.00 1.00 0.00 Å no Current

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Heavy atom count 32HA

Physicochemical properties
Molecular weight 439.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) -2.71
Lipinski: ≤ 5
Rotatable bonds 10

Conformational strain (MMFF94s)
Strain energy (ΔE) 20.33kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 131.87kcal/mol
Minimised FF energy 111.54kcal/mol

SASA & burial

✓ computed
SASA (unbound) 702.3Ų
Total solvent-accessible surface area of free ligand
BSA total 537.1Ų
Buried surface area upon binding
BSA apolar 339.3Ų
Hydrophobic contacts buried
BSA polar 197.8Ų
Polar contacts buried
Fraction buried 76.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 63.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1569.6Ų
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 1011.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)