FAIRMol

KB_HAT_137

Pose ID 6153 Compound 3401 Pose 57

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 KB_HAT_137

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
28.4 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 1.00, Jaccard 1.00, H-bond role recall 0.55
Burial
83%
Hydrophobic fit
74%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.879 kcal/mol/HA) ✓ Good fit quality (FQ -7.36) ✓ Strong H-bond network (12 bonds) ✓ Deep burial (83% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ High strain energy (28.4 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (5)
Score
-17.584
kcal/mol
LE
-0.879
kcal/mol/HA
Fit Quality
-7.36
FQ (Leeson)
HAC
20
heavy atoms
MW
281
Da
LogP
2.41
cLogP
Strain ΔE
28.4 kcal/mol
SASA buried
83%
Lipo contact
74% BSA apolar/total
SASA unbound
503 Ų
Apolar buried
309 Ų

Interaction summary

HB 12 HY 5 PI 2 CLASH 2

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
Final rank2.198Score-17.584
Inter norm-1.244Intra norm0.365
Top1000noExcludedno
Contacts17H-bonds12
Artifact reasongeometry warning; 5 clashes; 1 protein clash; moderate strain Δ 28.4
Residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 THR74 TYR49

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 overlap17Native recall1.00
Jaccard1.00RMSD-
HB strict8Strict recall0.62
HB same residue+role6HB role recall0.55
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
57 2.197554910956658 -1.24399 -17.5836 12 17 17 1.00 0.55 - no Current
448 2.9615884095047 -1.22682 -17.3276 12 17 17 1.00 0.55 - 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 -17.584kcal/mol
Ligand efficiency (LE) -0.8792kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.357
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 20HA

Physicochemical properties
Molecular weight 281.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.41
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 28.40kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 55.52kcal/mol
Minimised FF energy 27.11kcal/mol

SASA & burial

✓ computed
SASA (unbound) 503.1Ų
Total solvent-accessible surface area of free ligand
BSA total 417.2Ų
Buried surface area upon binding
BSA apolar 308.7Ų
Hydrophobic contacts buried
BSA polar 108.5Ų
Polar contacts buried
Fraction buried 82.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2121.1Ų
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 658.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)