FAIRMol

ulfkktlib_1125

Pose ID 2143 Compound 1768 Pose 110

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_1125
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
Likely artefact or unreliable pose
Binding strong Geometry medium Native strong SASA done
Strain ΔE
38.9 kcal/mol
Protein clashes
3
Internal clashes
4
Native overlap
contact recall 0.63, Jaccard 0.63, H-bond role recall 0.20
Burial
84%
Hydrophobic fit
80%
Reason: no major geometry red flags detected
3 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.932 kcal/mol/HA) ✓ Good fit quality (FQ -8.47) ✓ Deep burial (84% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ Very high strain energy (38.9 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (5) ✗ Many internal clashes (10)
Score
-23.293
kcal/mol
LE
-0.932
kcal/mol/HA
Fit Quality
-8.47
FQ (Leeson)
HAC
25
heavy atoms
MW
361
Da
LogP
2.83
cLogP
Final rank
1.1573
rank score
Inter norm
-0.962
normalised
Contacts
12
H-bonds 2
Strain ΔE
38.9 kcal/mol
SASA buried
84%
Lipo contact
80% BSA apolar/total
SASA unbound
584 Ų
Apolar buried
387 Ų

Interaction summary

HBA 2 HY 6 PI 4 CLASH 4

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 1.

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.
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 overlap12Native recall0.63
Jaccard0.63RMSD-
HB strict1Strict recall0.17
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.20

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
110 1.1573069073442284 -0.962427 -23.2928 2 12 12 0.63 0.20 - no Current
178 2.1253892224527364 -0.9476 -20.1361 2 17 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 -23.293kcal/mol
Ligand efficiency (LE) -0.9317kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.470
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 360.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.83
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 38.89kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 38.23kcal/mol
Minimised FF energy -0.66kcal/mol

SASA & burial

✓ computed
SASA (unbound) 584.0Ų
Total solvent-accessible surface area of free ligand
BSA total 487.4Ų
Buried surface area upon binding
BSA apolar 387.4Ų
Hydrophobic contacts buried
BSA polar 100.0Ų
Polar contacts buried
Fraction buried 83.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 79.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1620.8Ų
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 1033.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)