FAIRMol

MK37

Pose ID 6287 Compound 3388 Pose 191

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 MK37

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Likely artefact or unreliable pose
Binding strong Geometry medium Native strong SASA done
Strain ΔE
21.8 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.88, Jaccard 0.83, H-bond role recall 0.45
Burial
66%
Hydrophobic fit
90%
Reason: no major geometry red flags detected
5 protein-contact clashes 5 intramolecular clashes 65% of hydrophobic surface is solvent-exposed (15/23 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.803 kcal/mol/HA) ✓ Good fit quality (FQ -7.49) ✓ Good H-bonds (5 bonds) ✓ Deep burial (66% SASA buried) ✓ Lipophilic contacts well-matched (90%) ✗ High strain energy (21.8 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (9) ✗ Many internal clashes (13)
Score
-21.672
kcal/mol
LE
-0.803
kcal/mol/HA
Fit Quality
-7.49
FQ (Leeson)
HAC
27
heavy atoms
MW
366
Da
LogP
4.53
cLogP
Final rank
2.0115
rank score
Inter norm
-0.885
normalised
Contacts
16
H-bonds 8
Strain ΔE
21.8 kcal/mol
SASA buried
66%
Lipo contact
90% BSA apolar/total
SASA unbound
674 Ų
Apolar buried
399 Ų

Interaction summary

HBD 1 HBA 4 HY 2 PI 1 CLASH 5

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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: strict.
Name6FXWContacts17
PoseOpen native poseHB0
IFP residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 THR74 TYR49
Current overlap15Native recall0.88
Jaccard0.83RMSD-
HB strict3Strict recall0.23
HB same residue+role5HB role recall0.45
HB same residue7HB residue recall0.64

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
191 2.0114597596426456 -0.885073 -21.6719 8 16 15 0.88 0.45 - 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 -21.672kcal/mol
Ligand efficiency (LE) -0.8027kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.489
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 366.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.53
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 21.85kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 78.57kcal/mol
Minimised FF energy 56.72kcal/mol

SASA & burial

✓ computed
SASA (unbound) 674.3Ų
Total solvent-accessible surface area of free ligand
BSA total 442.6Ų
Buried surface area upon binding
BSA apolar 398.8Ų
Hydrophobic contacts buried
BSA polar 43.8Ų
Polar contacts buried
Fraction buried 65.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 90.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2385.5Ų
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 662.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)