FAIRMol

MK216

Pose ID 7038 Compound 741 Pose 264

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
T11
L. infantum SIR2 L. infantum
Ligand MK216

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
20.0 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.78, Jaccard 0.78, H-bond role recall 0.40
Burial
65%
Hydrophobic fit
84%
Reason: no major geometry red flags detected
5 protein-contact clashes 5 intramolecular clashes 57% of hydrophobic surface appears solvent-exposed (13/23 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.831 kcal/mol/HA) ✓ Good fit quality (FQ -8.02) ✓ Good H-bonds (5 bonds) ✓ Deep burial (65% SASA buried) ✓ Lipophilic contacts well-matched (84%) ✗ Moderate strain (20.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-24.941
kcal/mol
LE
-0.831
kcal/mol/HA
Fit Quality
-8.02
FQ (Leeson)
HAC
30
heavy atoms
MW
409
Da
LogP
3.80
cLogP
Final rank
3.9668
rank score
Inter norm
-0.854
normalised
Contacts
14
H-bonds 6
Strain ΔE
20.0 kcal/mol
SASA buried
65%
Lipo contact
84% BSA apolar/total
SASA unbound
700 Ų
Apolar buried
383 Ų

Interaction summary

HBD 1 HBA 4 HY 7 PI 2 CLASH 5

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name5OL0Contacts18
PoseOpen native poseHB0
IFP residues
ASN193 GLN220 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 LEU226 PHE189 PHE190 PHE199 PHE74 PRO223 THR71 VAL187 VAL188 VAL221
Current overlap14Native recall0.78
Jaccard0.78RMSD-
HB strict2Strict recall0.40
HB same residue+role2HB role recall0.40
HB same residue3HB residue recall0.75

Protein summary

287 residues
Protein targetT11Atoms4391
Residues287Chains1
Residue summaryLEU:627; ARG:432; VAL:384; GLU:316; PHE:300; ILE:285; ALA:260; PRO:238; HIS:187; ASP:157; LYS:154; SER:154; THR:154; GLY:147; ASN:140; TYR:126

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 13 0.72 0.20 - 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 0 0.00 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 0 0.00 0.00 - no Open
264 3.966830308384504 -0.853893 -24.9405 6 14 14 0.78 0.40 - no Current
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 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 -24.941kcal/mol
Ligand efficiency (LE) -0.8314kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.019
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) 19.96kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 49.63kcal/mol
Minimised FF energy 29.67kcal/mol

SASA & burial

✓ computed
SASA (unbound) 699.7Ų
Total solvent-accessible surface area of free ligand
BSA total 456.6Ų
Buried surface area upon binding
BSA apolar 383.4Ų
Hydrophobic contacts buried
BSA polar 73.1Ų
Polar contacts buried
Fraction buried 65.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2006.7Ų
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 2380.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 965.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)