FAIRMol

KB_HAT_163

Pose ID 13650 Compound 1129 Pose 92

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
T21
T. cruzi R5P T. cruzi
Ligand KB_HAT_163
PDB3K7O↗

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 medium Native strong SASA done
Strain ΔE
39.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.93, Jaccard 0.72, H-bond role recall 0.89
Burial
70%
Hydrophobic fit
74%
Reason: no major geometry red flags detected
1 protein-contact clashes 63% of hydrophobic surface is solvent-exposed (17/27 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 ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.766 kcal/mol/HA) ✓ Good fit quality (FQ -7.79) ✓ Strong H-bond network (10 bonds) ✓ Deep burial (70% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ Very high strain energy (39.1 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-27.594
kcal/mol
LE
-0.766
kcal/mol/HA
Fit Quality
-7.79
FQ (Leeson)
HAC
36
heavy atoms
MW
499
Da
LogP
4.53
cLogP
Final rank
4.9685
rank score
Inter norm
-0.726
normalised
Contacts
17
H-bonds 14
Strain ΔE
39.1 kcal/mol
SASA buried
70%
Lipo contact
74% BSA apolar/total
SASA unbound
749 Ų
Apolar buried
388 Ų

Interaction summary

HBD 1 HBA 9 HY 4 PI 2 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 6.

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.
Name3K7OContacts14
PoseOpen native poseHB0
IFP residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER71 TYR46
Current overlap13Native recall0.93
Jaccard0.72RMSD-
HB strict9Strict recall0.75
HB same residue+role8HB role recall0.89
HB same residue7HB residue recall0.88

Protein summary

305 residues
Protein targetT21Atoms4646
Residues305Chains2
Residue summaryARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
633 1.4534645373380197 -0.793879 -27.516 3 15 0 0.00 0.00 - no Open
122 2.3901037565977243 -0.85542 -26.1748 3 17 0 0.00 0.00 - no Open
643 4.27025805099335 -0.83732 -31.4633 13 18 13 0.93 0.89 - no Open
631 4.719625321008581 -0.786061 -29.5404 10 19 0 0.00 0.00 - no Open
92 4.968528210764631 -0.725531 -27.5939 14 17 13 0.93 0.89 - 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 -27.594kcal/mol
Ligand efficiency (LE) -0.7665kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.790
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 36HA

Physicochemical properties
Molecular weight 498.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.53
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 39.07kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 158.02kcal/mol
Minimised FF energy 118.95kcal/mol

SASA & burial

✓ computed
SASA (unbound) 749.3Ų
Total solvent-accessible surface area of free ligand
BSA total 523.3Ų
Buried surface area upon binding
BSA apolar 387.9Ų
Hydrophobic contacts buried
BSA polar 135.3Ų
Polar contacts buried
Fraction buried 69.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2312.8Ų
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 2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 759.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)