FAIRMol

ulfkktlib_1731

Pose ID 2193 Compound 1633 Pose 160

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_1731
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 strong SASA done
Strain ΔE
15.5 kcal/mol
Protein clashes
1
Internal clashes
2
Native overlap
contact recall 0.47, Jaccard 0.47, H-bond role recall 0.60
Burial
94%
Hydrophobic fit
82%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-2.062 kcal/mol/HA) ✓ Good fit quality (FQ -14.74) ✓ Strong H-bond network (10 bonds) ✓ Deep burial (94% SASA buried) ✓ Lipophilic contacts well-matched (82%) ✗ Moderate strain (15.5 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-28.869
kcal/mol
LE
-2.062
kcal/mol/HA
Fit Quality
-14.74
FQ (Leeson)
HAC
14
heavy atoms
MW
186
Da
LogP
1.43
cLogP
Strain ΔE
15.5 kcal/mol
SASA buried
94%
Lipo contact
82% BSA apolar/total
SASA unbound
397 Ų
Apolar buried
306 Ų

Interaction summary

HB 10 HY 12 PI 3 CLASH 2
Final rank0.257Score-28.869
Inter norm-2.089Intra norm0.027
Top1000noExcludedno
Contacts9H-bonds10
Artifact reasongeometry warning; 6 clashes; 1 protein clash; 2 severe cofactor-context clashes
Residues
GLY225 HIS241 LEU226 LEU229 NDP302 PHE113 SER111 SER112 TYR194

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

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 strict4Strict recall0.67
HB same residue+role3HB role recall0.60
HB same residue3HB residue recall0.60

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
160 0.2568080353377728 -2.08865 -28.869 10 9 9 0.47 0.60 - no Current
169 0.5135390414991683 -2.01886 -28.4635 7 10 10 0.53 0.60 - no Open
204 2.2642766755638655 -1.74042 -24.2669 8 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 -28.869kcal/mol
Ligand efficiency (LE) -2.0621kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -14.744
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 14HA

Physicochemical properties
Molecular weight 186.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.43
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 15.48kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 99.59kcal/mol
Minimised FF energy 84.11kcal/mol

SASA & burial

✓ computed
SASA (unbound) 397.1Ų
Total solvent-accessible surface area of free ligand
BSA total 373.2Ų
Buried surface area upon binding
BSA apolar 305.9Ų
Hydrophobic contacts buried
BSA polar 67.3Ų
Polar contacts buried
Fraction buried 94.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 82.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1482.1Ų
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 1027.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)