FAIRMol

ulfkktlib_3115

Pose ID 2914 Compound 1999 Pose 204

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
T05
L. major PTR1 L. major
Ligand ulfkktlib_3115
PDB7PXX↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
23.2 kcal/mol
Protein clashes
4
Internal clashes
7
Native overlap
contact recall 0.65, Jaccard 0.58, H-bond role recall 0.67
Burial
95%
Hydrophobic fit
84%
Reason: 7 internal clashes
4 protein-contact clashes 7 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-2.026 kcal/mol/HA) ✓ Good fit quality (FQ -15.84) ✓ Strong H-bond network (12 bonds) ✓ Deep burial (95% SASA buried) ✓ Lipophilic contacts well-matched (84%) ✗ High strain energy (23.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-34.433
kcal/mol
LE
-2.026
kcal/mol/HA
Fit Quality
-15.84
FQ (Leeson)
HAC
17
heavy atoms
MW
232
Da
LogP
-0.99
cLogP
Strain ΔE
23.2 kcal/mol
SASA buried
95%
Lipo contact
84% BSA apolar/total
SASA unbound
453 Ų
Apolar buried
361 Ų

Interaction summary

HB 12 HY 8 PI 2 CLASH 7

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 rank1.015Score-34.433
Inter norm-1.983Intra norm-0.043
Top1000noExcludedno
Contacts13H-bonds12
Artifact reasongeometry warning; 8 clashes; 1 protein clash; 2 severe cofactor-context clashes; moderate strain Δ 23.2
Residues
ARG17 ASP181 GLY225 LEU188 LEU226 LEU229 MET183 NDP302 PHE113 SER111 TYR194 VAL230 ARG287

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
NameligandContacts17
PoseOpen native poseHB0
IFP residues
ARG17 GLY225 HIS241 LEU188 LEU226 LEU229 LYS198 MET233 NDP302 PHE113 PRO115 SER111 SER227 TYR191 TYR194 VAL230 ARG287
Current overlap11Native recall0.65
Jaccard0.58RMSD-
HB strict5Strict recall0.71
HB same residue+role4HB role recall0.67
HB same residue4HB residue recall0.80

Protein summary

274 residues
Protein targetT05Atoms4108
Residues274Chains2
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
204 1.0147583290048947 -1.9828 -34.433 12 13 11 0.65 0.67 - no Current
236 2.879389713994691 -1.46656 -23.1385 11 13 0 0.00 0.00 - no Open
247 3.082690505797992 -1.16066 -18.8993 7 11 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 -34.433kcal/mol
Ligand efficiency (LE) -2.0255kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -15.839
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 17HA

Physicochemical properties
Molecular weight 232.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) -0.99
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 23.15kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 230.41kcal/mol
Minimised FF energy 207.26kcal/mol

SASA & burial

✓ computed
SASA (unbound) 452.8Ų
Total solvent-accessible surface area of free ligand
BSA total 428.5Ų
Buried surface area upon binding
BSA apolar 361.1Ų
Hydrophobic contacts buried
BSA polar 67.4Ų
Polar contacts buried
Fraction buried 94.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1540.7Ų
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 1021.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)