FAIRMol

ulfkktlib_3171

Pose ID 2238 Compound 1694 Pose 205

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
T04
L. major PTR1 L. major
Ligand ulfkktlib_3171
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 mixed SASA done
Strain ΔE
18.4 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.47, Jaccard 0.47, H-bond role recall 0.40
Burial
93%
Hydrophobic fit
67%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.604 kcal/mol/HA) ✓ Good fit quality (FQ -11.47) ✓ Good H-bonds (4 bonds) ✓ Deep burial (93% SASA buried) ✓ Lipophilic contacts well-matched (67%) ✗ Moderate strain (18.4 kcal/mol) ✗ Geometry warnings
Score
-22.460
kcal/mol
LE
-1.604
kcal/mol/HA
Fit Quality
-11.47
FQ (Leeson)
HAC
14
heavy atoms
MW
210
Da
LogP
0.52
cLogP
Strain ΔE
18.4 kcal/mol
SASA buried
93%
Lipo contact
67% BSA apolar/total
SASA unbound
390 Ų
Apolar buried
244 Ų

Interaction summary

HB 4 HY 9 PI 2 CLASH 3

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
Final rank0.559Score-22.460
Inter norm-1.704Intra norm0.099
Top1000noExcludedno
Contacts9H-bonds4
Artifact reasongeometry warning; 3 clashes; 1 protein clash; 1 severe cofactor-context clash
Residues
ARG17 GLY225 LEU226 LEU229 NDP302 PHE113 SER111 SER227 TYR194

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 overlap9Native recall0.47
Jaccard0.47RMSD-
HB strict2Strict recall0.33
HB same residue+role2HB role recall0.40
HB same residue2HB residue recall0.40

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
205 0.558697888703855 -1.70372 -22.4603 4 9 9 0.47 0.40 - 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 -22.460kcal/mol
Ligand efficiency (LE) -1.6043kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -11.471
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 14HA

Physicochemical properties
Molecular weight 210.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.52
Lipinski: ≤ 5
Rotatable bonds 2

Conformational strain (MMFF94s)
Strain energy (ΔE) 18.35kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 26.50kcal/mol
Minimised FF energy 8.15kcal/mol

SASA & burial

✓ computed
SASA (unbound) 390.2Ų
Total solvent-accessible surface area of free ligand
BSA total 364.0Ų
Buried surface area upon binding
BSA apolar 243.7Ų
Hydrophobic contacts buried
BSA polar 120.3Ų
Polar contacts buried
Fraction buried 93.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 67.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1414.7Ų
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 1022.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)