FAIRMol

MK214

Pose ID 7036 Compound 716 Pose 262

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
T11
L. infantum SIR2 L. infantum
Ligand MK214

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 strong SASA done
Strain ΔE
16.4 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.72, Jaccard 0.52, H-bond role recall 0.60
Burial
90%
Hydrophobic fit
81%
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 (-0.802 kcal/mol/HA) ✓ Good fit quality (FQ -7.73) ✓ Good H-bonds (3 bonds) ✓ Deep burial (90% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ Moderate strain (16.4 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-24.048
kcal/mol
LE
-0.802
kcal/mol/HA
Fit Quality
-7.73
FQ (Leeson)
HAC
30
heavy atoms
MW
409
Da
LogP
3.80
cLogP
Final rank
2.1698
rank score
Inter norm
-0.905
normalised
Contacts
20
H-bonds 6
Strain ΔE
16.4 kcal/mol
SASA buried
90%
Lipo contact
81% BSA apolar/total
SASA unbound
699 Ų
Apolar buried
508 Ų

Interaction summary

HBD 1 HBA 2 HY 7 PI 3 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 3.

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: permissive.
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 overlap13Native recall0.72
Jaccard0.52RMSD-
HB strict3Strict recall0.60
HB same residue+role3HB role recall0.60
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
326 0.8463483689542309 -0.870388 -21.6678 2 18 0 0.00 0.00 - no Open
232 1.304524843400454 -0.906194 -22.3766 10 20 0 0.00 0.00 - no Open
285 1.5960647736233116 -0.733449 -20.1889 6 13 0 0.00 0.00 - no Open
269 1.6024263538927392 -1.38981 -38.5187 6 19 0 0.00 0.00 - no Open
262 2.1697761990306184 -0.904519 -24.0477 6 20 13 0.72 0.60 - no Current
262 2.996589456804839 -1.22398 -31.5346 8 18 0 0.00 0.00 - no Open
309 3.4096127523200597 -0.7676 -21.1377 6 15 0 0.00 0.00 - no Open
389 4.281442896893412 -0.794253 -18.3294 8 14 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 -24.048kcal/mol
Ligand efficiency (LE) -0.8016kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.732
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) 16.40kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 48.90kcal/mol
Minimised FF energy 32.50kcal/mol

SASA & burial

✓ computed
SASA (unbound) 698.9Ų
Total solvent-accessible surface area of free ligand
BSA total 628.4Ų
Buried surface area upon binding
BSA apolar 508.4Ų
Hydrophobic contacts buried
BSA polar 120.1Ų
Polar contacts buried
Fraction buried 89.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 80.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2020.2Ų
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 2380.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 935.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)