FAIRMol

ulfkktlib_2967

Pose ID 2218 Compound 1493 Pose 185

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
T04
L. major PTR1 L. major
Ligand ulfkktlib_2967
PDB7PXX↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry medium Native strong SASA done
Strain ΔE
5.9 kcal/mol
Protein clashes
0
Internal clashes
3
Native overlap
contact recall 0.26, Jaccard 0.26, H-bond role recall 0.60
Burial
96%
Hydrophobic fit
61%
Reason: no major geometry red flags detected
3 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Low conformational strain (5.9 kcal/mol) ✓ Excellent LE (-2.502 kcal/mol/HA) ✓ Good fit quality (FQ -14.98) ✓ Good H-bonds (3 bonds) ✓ Deep burial (96% SASA buried) ✓ Lipophilic contacts well-matched (61%) ✗ Geometry warnings
Score
-25.018
kcal/mol
LE
-2.502
kcal/mol/HA
Fit Quality
-14.98
FQ (Leeson)
HAC
10
heavy atoms
MW
154
Da
LogP
0.13
cLogP
Final rank
-0.7143
rank score
Inter norm
-2.455
normalised
Contacts
5
H-bonds 4
Strain ΔE
5.9 kcal/mol
SASA buried
96%
Lipo contact
61% BSA apolar/total
SASA unbound
316 Ų
Apolar buried
185 Ų

Interaction summary

HBD 1 HBA 2 HY 2 PI 2 CLASH 0

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
No clash · clashes detected for this pose.

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name7PXXContacts19
PoseOpen native poseHB0
IFP residues
ARG17 ASP181 GLY225 HIS241 LEU188 LEU226 LEU229 LYS198 MET233 NDP302 PHE113 PRO115 SER111 SER112 SER227 TYR191 TYR194 VAL230 ARG287
Current overlap5Native recall0.26
Jaccard0.26RMSD-
HB strict3Strict recall0.50
HB same residue+role3HB role recall0.60
HB same residue3HB residue recall0.60

Protein summary

308 residues
Protein targetT04Atoms4210
Residues308Chains3
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
185 -0.714256796399696 -2.45484 -25.0177 4 5 5 0.26 0.60 - 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 -25.018kcal/mol
Ligand efficiency (LE) -2.5018kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -14.981
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 10HA

Physicochemical properties
Molecular weight 154.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.13
Lipinski: ≤ 5
Rotatable bonds 1

Conformational strain (MMFF94s)
Strain energy (ΔE) 5.93kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -0.50kcal/mol
Minimised FF energy -6.43kcal/mol

SASA & burial

✓ computed
SASA (unbound) 315.8Ų
Total solvent-accessible surface area of free ligand
BSA total 303.1Ų
Buried surface area upon binding
BSA apolar 184.9Ų
Hydrophobic contacts buried
BSA polar 118.2Ų
Polar contacts buried
Fraction buried 96.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 61.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1346.6Ų
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 1025.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)