FAIRMol

ulfkktlib_3618

Pose ID 2924 Compound 2141 Pose 214

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 ulfkktlib_3618
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
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
16.4 kcal/mol
Protein clashes
0
Internal clashes
12
Native overlap
contact recall 0.76, Jaccard 0.65, H-bond role recall 0.33
Burial
85%
Hydrophobic fit
88%
Reason: 12 internal clashes
12 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.971 kcal/mol/HA) ✓ Good fit quality (FQ -9.63) ✓ Good H-bonds (5 bonds) ✓ Deep burial (85% SASA buried) ✓ Lipophilic contacts well-matched (88%) ✗ Moderate strain (16.4 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-32.027
kcal/mol
LE
-0.971
kcal/mol/HA
Fit Quality
-9.63
FQ (Leeson)
HAC
33
heavy atoms
MW
437
Da
LogP
4.32
cLogP
Strain ΔE
16.4 kcal/mol
SASA buried
85%
Lipo contact
88% BSA apolar/total
SASA unbound
708 Ų
Apolar buried
527 Ų

Interaction summary

HB 5 HY 24 PI 4 CLASH 0

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.
Final rank2.147Score-32.027
Inter norm-0.965Intra norm-0.005
Top1000noExcludedno
Contacts16H-bonds5
Artifact reasongeometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash
Residues
ARG17 ASP181 GLY225 HIS241 LEU188 LEU226 LEU229 MET183 MET233 NDP302 PHE113 SER227 TYR194 VAL228 VAL230 ARG287

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 overlap13Native recall0.76
Jaccard0.65RMSD-
HB strict2Strict recall0.29
HB same residue+role2HB role recall0.33
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
214 2.146619361326718 -0.96549 -32.0273 5 16 13 0.76 0.33 - no Current
166 2.3666714267204783 -0.944272 -32.3246 3 15 12 0.71 0.33 - no Open
237 3.9148579918124162 -0.681793 -19.047 2 16 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 -32.027kcal/mol
Ligand efficiency (LE) -0.9705kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.629
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 33HA

Physicochemical properties
Molecular weight 436.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.32
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 16.44kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 21.44kcal/mol
Minimised FF energy 5.00kcal/mol

SASA & burial

✓ computed
SASA (unbound) 707.6Ų
Total solvent-accessible surface area of free ligand
BSA total 600.4Ų
Buried surface area upon binding
BSA apolar 527.4Ų
Hydrophobic contacts buried
BSA polar 73.0Ų
Polar contacts buried
Fraction buried 84.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 87.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1759.6Ų
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 1054.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)