FAIRMol

KB_HAT_191

Pose ID 13020 Compound 984 Pose 141

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_191
PDB9IFH↗

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
40.5 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.62, Jaccard 0.36, H-bond role recall 0.00
Burial
52%
Hydrophobic fit
85%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.514 kcal/mol/HA) ✓ Good fit quality (FQ -5.23) ✓ Strong H-bond network (6 bonds) ✓ Good burial (52% SASA buried) ✓ Lipophilic contacts well-matched (85%) ✗ Extreme strain energy (40.5 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-18.523
kcal/mol
LE
-0.514
kcal/mol/HA
Fit Quality
-5.23
FQ (Leeson)
HAC
36
heavy atoms
MW
496
Da
LogP
1.15
cLogP
Strain ΔE
40.5 kcal/mol
SASA buried
52%
Lipo contact
85% BSA apolar/total
SASA unbound
793 Ų
Apolar buried
346 Ų

Interaction summary

HB 6 HY 8 PI 2 CLASH 1

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 rank2.812Score-18.523
Inter norm-0.585Intra norm0.071
Top1000noExcludedno
Contacts11H-bonds6
Artifact reasongeometry warning; 16 clashes; 1 protein clash; high strain Δ 40.5
Residues
ASN402 GLU466 HIS461 LEU399 LYS407 LYS410 PHE396 PRO398 SER395 THR397 THR463

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 overlap5Native recall0.62
Jaccard0.36RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
141 2.8118262048294973 -0.585431 -18.5227 6 11 5 0.62 0.00 - no Current
135 3.0460599520716185 -0.820752 -30.3809 6 19 0 0.00 0.00 - 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 -18.523kcal/mol
Ligand efficiency (LE) -0.5145kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.229
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 36HA

Physicochemical properties
Molecular weight 495.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.15
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 40.52kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 174.15kcal/mol
Minimised FF energy 133.64kcal/mol

SASA & burial

✓ computed
SASA (unbound) 793.2Ų
Total solvent-accessible surface area of free ligand
BSA total 409.4Ų
Buried surface area upon binding
BSA apolar 346.4Ų
Hydrophobic contacts buried
BSA polar 63.0Ų
Polar contacts buried
Fraction buried 51.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3224.8Ų
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 4069.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1507.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)