FAIRMol

MK210

Pose ID 7033 Compound 1311 Pose 259

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 MK210

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
17.6 kcal/mol
Protein clashes
2
Internal clashes
12
Native overlap
contact recall 0.78, Jaccard 0.67, H-bond role recall 0.20
Burial
69%
Hydrophobic fit
80%
Reason: 12 internal clashes
2 protein-contact clashes 12 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.630 kcal/mol/HA) ✓ Good fit quality (FQ -6.25) ✓ Good H-bonds (5 bonds) ✓ Deep burial (69% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ Moderate strain (17.6 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (2) ✗ Many internal clashes (12)
Score
-20.793
kcal/mol
LE
-0.630
kcal/mol/HA
Fit Quality
-6.25
FQ (Leeson)
HAC
33
heavy atoms
MW
452
Da
LogP
4.67
cLogP
Strain ΔE
17.6 kcal/mol
SASA buried
69%
Lipo contact
80% BSA apolar/total
SASA unbound
790 Ų
Apolar buried
435 Ų

Interaction summary

HB 5 HY 21 PI 4 CLASH 0
Final rank0.983Score-20.793
Inter norm-0.748Intra norm0.118
Top1000noExcludedno
Contacts17H-bonds5
Artifact reasongeometry warning; 12 clashes; 2 protein contact clashes
Residues
ASN125 GLN124 GLN220 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 PHE189 PHE190 PHE51 PHE74 PRO223 VAL187 VAL188 VAL221

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

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
Jaccard0.67RMSD-
HB strict0Strict recall0.00
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.25

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
No clash · clashes detected for this pose.

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
265 0.6928685697560298 -0.935497 -25.815 8 14 0 0.00 0.00 - no Open
259 0.9830793049011827 -0.748171 -20.7925 5 17 14 0.78 0.20 - no Current
254 1.202887207889216 -0.717884 -18.2943 3 19 0 0.00 0.00 - no Open
320 2.6034471676550193 -0.91548 -22.7969 6 16 0 0.00 0.00 - no Open
305 3.7049459538704093 -0.725884 -19.9589 9 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 -20.793kcal/mol
Ligand efficiency (LE) -0.6301kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.252
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 33HA

Physicochemical properties
Molecular weight 451.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.67
Lipinski: ≤ 5
Rotatable bonds 10

Conformational strain (MMFF94s)
Strain energy (ΔE) 17.63kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 43.30kcal/mol
Minimised FF energy 25.68kcal/mol

SASA & burial

✓ computed
SASA (unbound) 789.9Ų
Total solvent-accessible surface area of free ligand
BSA total 545.3Ų
Buried surface area upon binding
BSA apolar 435.4Ų
Hydrophobic contacts buried
BSA polar 109.9Ų
Polar contacts buried
Fraction buried 69.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 79.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2082.3Ų
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 959.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)