FAIRMol

MK49

Pose ID 6290 Compound 3390 Pose 194

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
T10
L. infantum R5P L. infantum
Ligand MK49

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
20.3 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.82, Jaccard 0.70, H-bond role recall 0.55
Burial
78%
Hydrophobic fit
75%
Reason: no major geometry red flags detected
2 protein-contact clashes 44% of hydrophobic surface appears solvent-exposed (7/16 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 (-1.009 kcal/mol/HA) ✓ Good fit quality (FQ -8.76) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (78% SASA buried) ✓ Lipophilic contacts well-matched (75%) ✗ High strain energy (20.3 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (5)
Score
-22.192
kcal/mol
LE
-1.009
kcal/mol/HA
Fit Quality
-8.76
FQ (Leeson)
HAC
22
heavy atoms
MW
336
Da
LogP
4.61
cLogP
Final rank
2.0304
rank score
Inter norm
-1.138
normalised
Contacts
17
H-bonds 10
Strain ΔE
20.3 kcal/mol
SASA buried
78%
Lipo contact
75% BSA apolar/total
SASA unbound
598 Ų
Apolar buried
350 Ų

Interaction summary

HBA 9 HY 2 PI 2 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 5.

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.
Name6FXWContacts17
PoseOpen native poseHB0
IFP residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 THR74 TYR49
Current overlap14Native recall0.82
Jaccard0.70RMSD-
HB strict8Strict recall0.62
HB same residue+role6HB role recall0.55
HB same residue6HB residue recall0.55

Protein summary

155 residues
Protein targetT10Atoms4590
Residues155Chains1
Residue summaryILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
194 2.0304485914485326 -1.13811 -22.1917 10 17 14 0.82 0.55 - 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 -22.192kcal/mol
Ligand efficiency (LE) -1.0087kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.758
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 22HA

Physicochemical properties
Molecular weight 336.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.61
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 20.27kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 44.91kcal/mol
Minimised FF energy 24.64kcal/mol

SASA & burial

✓ computed
SASA (unbound) 597.5Ų
Total solvent-accessible surface area of free ligand
BSA total 466.4Ų
Buried surface area upon binding
BSA apolar 350.4Ų
Hydrophobic contacts buried
BSA polar 116.0Ų
Polar contacts buried
Fraction buried 78.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 75.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2228.5Ų
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 2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 643.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)