FAIRMol

ulfkktlib_1198

Pose ID 2152 Compound 1524 Pose 119

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_1198
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
12.1 kcal/mol
Protein clashes
1
Internal clashes
2
Native overlap
contact recall 0.37, Jaccard 0.37, H-bond role recall 0.60
Burial
93%
Hydrophobic fit
75%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-2.738 kcal/mol/HA) ✓ Good fit quality (FQ -16.40) ✓ Strong H-bond network (10 bonds) ✓ Deep burial (93% SASA buried) ✓ Lipophilic contacts well-matched (75%) ✗ Moderate strain (12.1 kcal/mol) ✗ Geometry warnings
Score
-27.381
kcal/mol
LE
-2.738
kcal/mol/HA
Fit Quality
-16.40
FQ (Leeson)
HAC
10
heavy atoms
MW
159
Da
LogP
0.72
cLogP
Strain ΔE
12.1 kcal/mol
SASA buried
93%
Lipo contact
75% BSA apolar/total
SASA unbound
327 Ų
Apolar buried
229 Ų

Interaction summary

HB 10 HY 7 PI 2 CLASH 2
Final rank-0.414Score-27.381
Inter norm-2.761Intra norm0.023
Top1000noExcludedno
Contacts7H-bonds10
Artifact reasongeometry warning; 3 clashes; 1 protein clash; 2 severe cofactor-context clashes
Residues
ARG17 LYS198 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 overlap7Native recall0.37
Jaccard0.37RMSD-
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
119 -0.4138235952233466 -2.76071 -27.3814 10 7 7 0.37 0.60 - no Current
227 0.5724484698644683 -2.67767 -26.4926 2 10 10 0.53 0.20 - no Open
161 0.6098512707588326 -2.65382 -26.2745 2 10 10 0.53 0.20 - 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 -27.381kcal/mol
Ligand efficiency (LE) -2.7381kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -16.396
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 10HA

Physicochemical properties
Molecular weight 158.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.72
Lipinski: ≤ 5
Rotatable bonds 2

Conformational strain (MMFF94s)
Strain energy (ΔE) 12.11kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 82.46kcal/mol
Minimised FF energy 70.34kcal/mol

SASA & burial

✓ computed
SASA (unbound) 327.2Ų
Total solvent-accessible surface area of free ligand
BSA total 305.1Ų
Buried surface area upon binding
BSA apolar 229.5Ų
Hydrophobic contacts buried
BSA polar 75.6Ų
Polar contacts buried
Fraction buried 93.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 75.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1394.5Ų
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 1036.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)