FAIRMol

ulfkktlib_1786

Pose ID 2198 Compound 1639 Pose 165

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_1786
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 high Native mixed SASA done
Strain ΔE
10.9 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.21, Jaccard 0.21, H-bond role recall 0.20
Burial
91%
Hydrophobic fit
53%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-2.647 kcal/mol/HA) ✓ Good fit quality (FQ -14.91) ✓ Deep burial (91% SASA buried) ✗ Moderate strain (10.9 kcal/mol) ✗ Geometry warnings
Score
-23.821
kcal/mol
LE
-2.647
kcal/mol/HA
Fit Quality
-14.91
FQ (Leeson)
HAC
9
heavy atoms
MW
121
Da
LogP
-0.48
cLogP
Strain ΔE
10.9 kcal/mol
SASA buried
91%
Lipo contact
53% BSA apolar/total
SASA unbound
261 Ų
Apolar buried
126 Ų

Interaction summary

HB 2 HY 1 PI 2 CLASH 1

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 rank0.280Score-23.821
Inter norm-2.647Intra norm0.000
Top1000noExcludedno
Contacts4H-bonds2
Artifact reasongeometry warning; 3 clashes; 2 protein clashes; 1 cofactor-context clash
Residues
ARG17 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 overlap4Native recall0.21
Jaccard0.21RMSD-
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
165 0.2796075103884246 -2.6468 -23.8212 2 4 4 0.21 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 -23.821kcal/mol
Ligand efficiency (LE) -2.6468kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -14.907
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 9HA

Physicochemical properties
Molecular weight 121.1Da
Lipinski: ≤ 500 Da
LogP (cLogP) -0.48
Lipinski: ≤ 5
Rotatable bonds 0

Conformational strain (MMFF94s)
Strain energy (ΔE) 10.87kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 16.62kcal/mol
Minimised FF energy 5.75kcal/mol

SASA & burial

✓ computed
SASA (unbound) 261.3Ų
Total solvent-accessible surface area of free ligand
BSA total 237.8Ų
Buried surface area upon binding
BSA apolar 126.5Ų
Hydrophobic contacts buried
BSA polar 111.3Ų
Polar contacts buried
Fraction buried 91.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 53.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1282.9Ų
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 1030.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)