FAIRMol

ulfkktlib_1731

Pose ID 2879 Compound 1633 Pose 169

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_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
13.8 kcal/mol
Protein clashes
0
Internal clashes
2
Native overlap
contact recall 0.59, Jaccard 0.59, H-bond role recall 0.50
Burial
97%
Hydrophobic fit
84%
Reason: no major geometry red flags detected
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-2.033 kcal/mol/HA) ✓ Good fit quality (FQ -14.54) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (97% SASA buried) ✓ Lipophilic contacts well-matched (84%) ✗ Moderate strain (13.8 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-28.463
kcal/mol
LE
-2.033
kcal/mol/HA
Fit Quality
-14.54
FQ (Leeson)
HAC
14
heavy atoms
MW
186
Da
LogP
1.43
cLogP
Strain ΔE
13.8 kcal/mol
SASA buried
97%
Lipo contact
84% BSA apolar/total
SASA unbound
397 Ų
Apolar buried
325 Ų

Interaction summary

HB 7 HY 8 PI 2 CLASH 2

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 rank0.514Score-28.463
Inter norm-2.019Intra norm-0.014
Top1000noExcludedno
Contacts10H-bonds7
Artifact reasongeometry warning; 8 clashes; 1 protein clash; 1 severe cofactor-context clash
Residues
ARG17 HIS241 LEU188 LEU226 LEU229 NDP302 PHE113 SER111 TYR194 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 overlap10Native recall0.59
Jaccard0.59RMSD-
HB strict4Strict recall0.57
HB same residue+role3HB role recall0.50
HB same residue3HB residue recall0.60

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
160 0.2568080353377728 -2.08865 -28.869 10 9 8 0.47 0.50 - no Open
169 0.5135390414991683 -2.01886 -28.4635 7 10 10 0.59 0.50 - no Current
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 -28.463kcal/mol
Ligand efficiency (LE) -2.0331kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -14.537
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) 13.81kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 99.91kcal/mol
Minimised FF energy 86.09kcal/mol

SASA & burial

✓ computed
SASA (unbound) 397.0Ų
Total solvent-accessible surface area of free ligand
BSA total 386.6Ų
Buried surface area upon binding
BSA apolar 324.5Ų
Hydrophobic contacts buried
BSA polar 62.1Ų
Polar contacts buried
Fraction buried 97.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 83.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1487.2Ų
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)