FAIRMol

ulfkktlib_1378

Pose ID 2868 Compound 726 Pose 158

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 ulfkktlib_1378
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
57.9 kcal/mol
Protein clashes
3
Internal clashes
4
Native overlap
contact recall 0.71, Jaccard 0.57, H-bond role recall 0.33
Burial
82%
Hydrophobic fit
73%
Reason: strain 57.9 kcal/mol
strain ΔE 57.9 kcal/mol 3 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.901 kcal/mol/HA) ✓ Good fit quality (FQ -8.78) ✓ Good H-bonds (5 bonds) ✓ Deep burial (82% SASA buried) ✓ Lipophilic contacts well-matched (73%) ✗ Extreme strain energy (57.9 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-27.935
kcal/mol
LE
-0.901
kcal/mol/HA
Fit Quality
-8.78
FQ (Leeson)
HAC
31
heavy atoms
MW
445
Da
LogP
1.63
cLogP
Final rank
3.4098
rank score
Inter norm
-0.910
normalised
Contacts
16
H-bonds 10
Strain ΔE
57.9 kcal/mol
SASA buried
82%
Lipo contact
73% BSA apolar/total
SASA unbound
716 Ų
Apolar buried
431 Ų

Interaction summary

HBD 2 HBA 3 PC 1 HY 5 PI 2 CLASH 4

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 3.

PC · Polar contacts (possible, no H geometry)
HBD?/HBA? — heavy-atom distance only, H geometry unavailable. May be real H-bonds.

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 overlap12Native recall0.71
Jaccard0.57RMSD-
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
253 0.9833462326122394 -0.823685 -25.8366 3 20 0 0.00 0.00 - no Open
127 2.447448811685797 -0.876315 -27.551 5 15 12 0.71 0.50 - no Open
158 3.4098075031345316 -0.910395 -27.9349 10 16 12 0.71 0.33 - no Current

Molecular metrics

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

Scoring & efficiency
Docking score -27.935kcal/mol
Ligand efficiency (LE) -0.9011kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.779
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 444.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.63
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 57.89kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 13.26kcal/mol
Minimised FF energy -44.63kcal/mol

SASA & burial

✓ computed
SASA (unbound) 716.4Ų
Total solvent-accessible surface area of free ligand
BSA total 586.7Ų
Buried surface area upon binding
BSA apolar 430.7Ų
Hydrophobic contacts buried
BSA polar 156.1Ų
Polar contacts buried
Fraction buried 81.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 73.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1664.4Ų
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 1038.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)