FAIRMol

ulfkktlib_2902

Pose ID 2214 Compound 1574 Pose 181

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_2902
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
2.1 kcal/mol
Protein clashes
0
Internal clashes
3
Native overlap
contact recall 0.32, Jaccard 0.32, H-bond role recall 0.20
Burial
97%
Hydrophobic fit
79%
Reason: no major geometry red flags detected
3 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Low conformational strain (2.1 kcal/mol) ✓ Excellent LE (-2.022 kcal/mol/HA) ✓ Good fit quality (FQ -13.38) ✓ Deep burial (97% SASA buried) ✓ Lipophilic contacts well-matched (79%) ✗ Geometry warnings ✗ Internal clashes (5)
Score
-24.263
kcal/mol
LE
-2.022
kcal/mol/HA
Fit Quality
-13.38
FQ (Leeson)
HAC
12
heavy atoms
MW
197
Da
LogP
2.57
cLogP
Strain ΔE
2.1 kcal/mol
SASA buried
97%
Lipo contact
79% BSA apolar/total
SASA unbound
358 Ų
Apolar buried
272 Ų

Interaction summary

HB 1 HY 10 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 rank-0.071Score-24.263
Inter norm-2.022Intra norm0.000
Top1000noExcludedno
Contacts6H-bonds1
Artifact reasongeometry warning; 5 clashes; 1 protein clash; 3 cofactor-context clashes
Residues
ARG17 ASP181 LEU226 NDP302 PHE113 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 overlap6Native recall0.32
Jaccard0.32RMSD-
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
181 -0.07053691121719152 -2.02195 -24.2634 1 6 6 0.32 0.20 - 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 -24.263kcal/mol
Ligand efficiency (LE) -2.0219kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -13.376
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 12HA

Physicochemical properties
Molecular weight 196.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.57
Lipinski: ≤ 5
Rotatable bonds 0

Conformational strain (MMFF94s)
Strain energy (ΔE) 2.15kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 92.58kcal/mol
Minimised FF energy 90.44kcal/mol

SASA & burial

✓ computed
SASA (unbound) 358.2Ų
Total solvent-accessible surface area of free ligand
BSA total 345.9Ų
Buried surface area upon binding
BSA apolar 272.4Ų
Hydrophobic contacts buried
BSA polar 73.5Ų
Polar contacts buried
Fraction buried 96.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 78.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1431.9Ų
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 1028.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)