FAIRMol

MK7

Pose ID 7011 Compound 3588 Pose 237

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 MK7

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
36.7 kcal/mol
Protein clashes
6
Internal clashes
6
Native overlap
contact recall 0.78, Jaccard 0.64, H-bond role recall 0.60
Burial
88%
Hydrophobic fit
81%
Reason: 6 internal clashes
6 protein-contact clashes 6 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.835 kcal/mol/HA) ✓ Good fit quality (FQ -7.88) ✓ Good H-bonds (4 bonds) ✓ Deep burial (88% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ Very high strain energy (36.7 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-23.376
kcal/mol
LE
-0.835
kcal/mol/HA
Fit Quality
-7.88
FQ (Leeson)
HAC
28
heavy atoms
MW
383
Da
LogP
4.18
cLogP
Final rank
4.2947
rank score
Inter norm
-0.940
normalised
Contacts
18
H-bonds 6
Strain ΔE
36.7 kcal/mol
SASA buried
88%
Lipo contact
81% BSA apolar/total
SASA unbound
663 Ų
Apolar buried
474 Ų

Interaction summary

HBD 2 HBA 2 HY 10 PI 3 CLASH 6

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 overlap14Native recall0.78
Jaccard0.64RMSD-
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
219 3.7256128415218974 -1.11878 -25.221 11 19 0 0.00 0.00 - no Open
198 3.9842481232822697 -0.973209 -21.3791 10 17 0 0.00 0.00 - no Open
237 4.294682454974666 -0.940131 -23.3757 6 18 14 0.78 0.60 - no Current
275 4.305069637199369 -0.859397 -23.1393 6 11 0 0.00 0.00 - no Open
257 4.592849993278926 -1.02176 -20.928 12 16 0 0.00 0.00 - no Open
296 5.005811361214491 -0.717319 -18.4462 8 10 0 0.00 0.00 - no Open
181 5.423532920502459 -1.10466 -23.9334 14 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 -23.376kcal/mol
Ligand efficiency (LE) -0.8348kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.881
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 383.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.18
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 36.73kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 66.94kcal/mol
Minimised FF energy 30.22kcal/mol

SASA & burial

✓ computed
SASA (unbound) 662.8Ų
Total solvent-accessible surface area of free ligand
BSA total 584.5Ų
Buried surface area upon binding
BSA apolar 474.0Ų
Hydrophobic contacts buried
BSA polar 110.5Ų
Polar contacts buried
Fraction buried 88.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 81.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1987.2Ų
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 941.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)