FAIRMol

ulfkktlib_3012

Pose ID 11078 Compound 1147 Pose 235

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
T17
T. brucei TR (Doorstop site) T. brucei Doorstop site
Ligand ulfkktlib_3012
PDB5S9T↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Weak or marginal quality
Binding strong Geometry high Native mixed SASA done
Strain ΔE
23.5 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.42, Jaccard 0.25, H-bond role recall 0.00
Burial
77%
Hydrophobic fit
58%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.291 kcal/mol/HA) ✓ Good fit quality (FQ -10.35) ✓ Strong H-bond network (13 bonds) ✓ Deep burial (77% SASA buried) ✗ High strain energy (23.5 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-23.241
kcal/mol
LE
-1.291
kcal/mol/HA
Fit Quality
-10.35
FQ (Leeson)
HAC
18
heavy atoms
MW
239
Da
LogP
1.65
cLogP
Strain ΔE
23.5 kcal/mol
SASA buried
77%
Lipo contact
58% BSA apolar/total
SASA unbound
446 Ų
Apolar buried
200 Ų

Interaction summary

HB 13 HY 8 PI 0 CLASH 1

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

PI · π–π interactions
No pi · π–π interactions detected for this pose.

HY · Hydrophobic contacts

CLASH · Clashes
Final rank3.050Score-23.241
Inter norm-1.362Intra norm0.050
Top1000noExcludedno
Contacts13H-bonds13
Artifact reasongeometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 23.5
Residues
ALA363 ARG331 ARG361 CYS375 GLY376 HIS359 LEU332 LEU334 LEU377 SER364 THR360 THR374 VAL362

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name5S9TContacts12
PoseOpen native poseHB0
IFP residues
ALA365 ARG228 ARG331 GLY229 LEU332 LEU334 MET333 PHE198 PHE230 SER364 THR374 VAL366
Current overlap5Native recall0.42
Jaccard0.25RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

1033 residues
Protein targetT17Atoms15160
Residues1033Chains2
Residue summaryVAL:1536; LEU:1387; LYS:1386; ILE:1064; GLU:900; THR:868; ARG:816; PHE:800; ALA:780; ASN:700; PRO:686; GLY:672; SER:616; TYR:588; ASP:528; MET:408

Receptor context

2 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 2 Excluded HETATM 0
Kept cofactors / ions
A:FAD501 B:FAD501

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
203 0.02298586351220657 -1.67971 -28.8514 15 11 0 0.00 0.00 - no Open
251 1.5600773526096692 -1.52238 -24.7668 9 10 0 0.00 0.00 - no Open
188 1.7393808742889532 -1.44821 -22.7179 10 11 0 0.00 0.00 - no Open
187 1.904926657786237 -1.44932 -22.6819 10 11 0 0.00 0.00 - no Open
250 2.4269731504899124 -1.49993 -21.6071 8 11 0 0.00 0.00 - no Open
150 2.4426115785973534 -1.57076 -27.0378 10 16 0 0.00 0.00 - no Open
216 2.8029469416296977 -1.24059 -22.5753 4 10 0 0.00 0.00 - no Open
218 2.8355536290807954 -1.23817 -22.5435 4 10 0 0.00 0.00 - no Open
233 2.9732723546361126 -1.37125 -23.1711 13 14 5 0.42 0.00 - no Open
235 3.0500479868790227 -1.36184 -23.2406 13 13 5 0.42 0.00 - no Current
199 3.16779643854898 -1.63926 -24.4936 6 12 0 0.00 0.00 - no Open
196 3.2361515800595497 -1.64127 -28.1494 8 15 0 0.00 0.00 - no Open
166 3.6401952695033035 -1.42704 -24.205 14 13 0 0.00 0.00 - no Open
164 3.729628072049191 -1.43686 -24.3204 14 13 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 -23.241kcal/mol
Ligand efficiency (LE) -1.2911kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.348
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 18HA

Physicochemical properties
Molecular weight 239.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.65
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 23.51kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 59.20kcal/mol
Minimised FF energy 35.69kcal/mol

SASA & burial

✓ computed
SASA (unbound) 445.5Ų
Total solvent-accessible surface area of free ligand
BSA total 342.7Ų
Buried surface area upon binding
BSA apolar 199.9Ų
Hydrophobic contacts buried
BSA polar 142.8Ų
Polar contacts buried
Fraction buried 76.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 58.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6250.9Ų
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 8063.1Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 2105.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)