FAIRMol

KB_HAT_186

Pose ID 13019 Compound 3643 Pose 140

DB SELECTIONDocking 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
T20
T. brucei TR (Z-site (fragment hotspot)) T. brucei Z-site (fragment hotspot)
Ligand KB_HAT_186
PDB9IFH↗

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
22.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.75, Jaccard 0.46, H-bond role recall 0.00
Burial
58%
Hydrophobic fit
75%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.548 kcal/mol/HA) ✓ Good fit quality (FQ -4.91) ✓ Good H-bonds (5 bonds) ✓ Good burial (58% SASA buried) ✓ Lipophilic contacts well-matched (75%) ✗ High strain energy (22.1 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-13.155
kcal/mol
LE
-0.548
kcal/mol/HA
Fit Quality
-4.91
FQ (Leeson)
HAC
24
heavy atoms
MW
472
Da
LogP
4.10
cLogP
Strain ΔE
22.1 kcal/mol
SASA buried
58%
Lipo contact
75% BSA apolar/total
SASA unbound
632 Ų
Apolar buried
272 Ų

Interaction summary

HB 5 HY 9 PI 1 CLASH 1
Final rank2.724Score-13.155
Inter norm-0.846Intra norm0.298
Top1000noExcludedno
Contacts11H-bonds5
Artifact reasongeometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 20.0
Residues
ASN402 GLU466 GLU467 LEU399 LYS410 PHE396 PRO398 PRO462 SER395 THR397 THR463

Protein summary

492 residues
Protein targetT20Atoms7539
Residues492Chains1
Residue summaryVAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:221

Receptor context

1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1 Excluded HETATM 0
Kept cofactors / ions
A:FAD501

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name9IFHContacts8
PoseOpen native poseHB0
IFP residues
ASN402 GLU467 LEU399 PHE396 PRO398 SER394 SER470 THR397
Current overlap6Native recall0.75
Jaccard0.46RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
111 1.5068832195391981 -1.15614 -25.4126 6 14 0 0.00 0.00 - no Open
140 2.7237335048619054 -0.846262 -13.1552 5 11 6 0.75 0.00 - 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 -13.155kcal/mol
Ligand efficiency (LE) -0.5481kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -4.912
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 24HA

Physicochemical properties
Molecular weight 472.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.10
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 22.06kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -80.20kcal/mol
Minimised FF energy -102.26kcal/mol

SASA & burial

✓ computed
SASA (unbound) 631.6Ų
Total solvent-accessible surface area of free ligand
BSA total 365.3Ų
Buried surface area upon binding
BSA apolar 272.5Ų
Hydrophobic contacts buried
BSA polar 92.8Ų
Polar contacts buried
Fraction buried 57.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3013.1Ų
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 4069.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1564.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)