FAIRMol

MK151

Pose ID 11133 Compound 741 Pose 290

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 MK151
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 medium Native strong SASA done
Strain ΔE
22.6 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.67, Jaccard 0.36, H-bond role recall 0.00
Burial
81%
Hydrophobic fit
85%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.678 kcal/mol/HA) ✓ Good fit quality (FQ -6.54) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (81% SASA buried) ✓ Lipophilic contacts well-matched (85%) ✗ High strain energy (22.6 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-20.327
kcal/mol
LE
-0.678
kcal/mol/HA
Fit Quality
-6.54
FQ (Leeson)
HAC
30
heavy atoms
MW
409
Da
LogP
3.80
cLogP
Strain ΔE
22.6 kcal/mol
SASA buried
81%
Lipo contact
85% BSA apolar/total
SASA unbound
699 Ų
Apolar buried
480 Ų

Interaction summary

HB 6 HY 21 PI 2 CLASH 3

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 rank4.658Score-20.327
Inter norm-0.768Intra norm0.090
Top1000noExcludedno
Contacts18H-bonds6
Artifact reasongeometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 22.4
Residues
ALA284 ALA365 ARG287 GLY195 GLY196 GLY197 GLY286 ILE199 ILE285 LEU332 LEU334 MET333 PHE198 PHE230 SER200 SER364 TYR221 VAL366

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 overlap8Native recall0.67
Jaccard0.36RMSD-
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
270 0.41464125782172895 -1.24727 -30.931 5 18 0 0.00 0.00 - no Open
254 0.6988781872574225 -1.25188 -32.2522 4 18 0 0.00 0.00 - no Open
251 0.7250052548167374 -1.13109 -29.7477 9 16 0 0.00 0.00 - no Open
261 1.0426509139693059 -1.20512 -33.9388 8 16 0 0.00 0.00 - no Open
325 1.1123859942003849 -0.870106 -23.9953 5 17 0 0.00 0.00 - no Open
284 1.2799241570993618 -0.701211 -16.1709 2 15 0 0.00 0.00 - no Open
261 2.1714771596576723 -0.876999 -24.0478 4 20 0 0.00 0.00 - no Open
242 2.173345721097384 -0.939642 -26.2628 3 17 0 0.00 0.00 - no Open
268 2.258376845222224 -1.34754 -36.7611 6 18 0 0.00 0.00 - no Open
286 2.455516370069698 -0.756571 -20.7825 5 16 0 0.00 0.00 - no Open
231 2.507441772388101 -0.993468 -27.2209 10 16 0 0.00 0.00 - no Open
388 2.646525773858347 -0.921618 -24.6948 7 9 0 0.00 0.00 - no Open
310 3.2694404438220586 -0.809948 -22.0335 6 20 9 0.75 0.00 - no Open
382 3.283984438521126 -0.790489 -19.8104 10 13 0 0.00 0.00 - no Open
207 3.3094615427951894 -1.10423 -30.2339 10 20 0 0.00 0.00 - no Open
234 3.409408458633953 -1.09234 -29.4077 12 20 0 0.00 0.00 - no Open
245 3.4162752319055487 -0.920939 -25.2102 5 18 0 0.00 0.00 - no Open
310 3.5161728665857086 -0.795591 -22.0764 7 13 0 0.00 0.00 - no Open
391 3.596788774445806 -0.962215 -24.9581 7 10 0 0.00 0.00 - no Open
187 3.6651296797272988 -1.08872 -28.1762 10 20 0 0.00 0.00 - no Open
308 3.819364771089957 -0.792144 -21.3443 5 18 8 0.67 0.00 - no Open
264 3.966830308384504 -0.853893 -24.9405 6 14 0 0.00 0.00 - no Open
286 4.439393815944125 -0.990465 -24.6013 12 19 0 0.00 0.00 - no Open
283 4.505496780270578 -0.967133 -27.3864 10 16 0 0.00 0.00 - no Open
290 4.658138957438228 -0.76781 -20.3267 6 18 8 0.67 0.00 - no Current

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -20.327kcal/mol
Ligand efficiency (LE) -0.6776kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.536
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 409.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.80
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 22.64kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 52.02kcal/mol
Minimised FF energy 29.38kcal/mol

SASA & burial

✓ computed
SASA (unbound) 699.2Ų
Total solvent-accessible surface area of free ligand
BSA total 565.4Ų
Buried surface area upon binding
BSA apolar 480.5Ų
Hydrophobic contacts buried
BSA polar 84.9Ų
Polar contacts buried
Fraction buried 80.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 85.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6601.7Ų
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 8063.1Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 2046.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)