FAIRMol

KB_HAT_183

Pose ID 2094 Compound 1900 Pose 61

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
T04
L. major PTR1 L. major
Ligand KB_HAT_183
PDB7PXX↗

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
36.0 kcal/mol
Protein clashes
0
Internal clashes
2
Native overlap
contact recall 0.68, Jaccard 0.65, H-bond role recall 0.40
Burial
76%
Hydrophobic fit
79%
Reason: no major geometry red flags detected
47% of hydrophobic surface appears solvent-exposed (9/19 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.744 kcal/mol/HA) ✓ Good fit quality (FQ -7.18) ✓ Good H-bonds (4 bonds) ✓ Deep burial (76% SASA buried) ✓ Lipophilic contacts well-matched (79%) ✗ Very high strain energy (36.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-22.331
kcal/mol
LE
-0.744
kcal/mol/HA
Fit Quality
-7.18
FQ (Leeson)
HAC
30
heavy atoms
MW
413
Da
LogP
3.91
cLogP
Final rank
2.3970
rank score
Inter norm
-0.945
normalised
Contacts
14
H-bonds 5
Strain ΔE
36.0 kcal/mol
SASA buried
76%
Lipo contact
79% BSA apolar/total
SASA unbound
655 Ų
Apolar buried
392 Ų

Interaction summary

HBA 4 PC 1 HY 5 PI 3 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 2.

PC · Polar contacts (possible, no H geometry)
HBD?/HBA? — heavy-atom distance only, H geometry unavailable. May be real H-bonds.

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: permissive.
Name7PXXContacts19
PoseOpen native poseHB0
IFP residues
ARG17 ASP181 GLY225 HIS241 LEU188 LEU226 LEU229 LYS198 MET233 NDP302 PHE113 PRO115 SER111 SER112 SER227 TYR191 TYR194 VAL230 ARG287
Current overlap13Native recall0.68
Jaccard0.65RMSD-
HB strict2Strict recall0.33
HB same residue+role2HB role recall0.40
HB same residue3HB residue recall0.60

Protein summary

308 residues
Protein targetT04Atoms4210
Residues308Chains3
Residue summaryLEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108

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:NDP302

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
145 2.0624180278032496 -0.737854 -9.39962 8 13 0 0.00 0.00 - no Open
61 2.3969608717699287 -0.94498 -22.331 5 14 13 0.68 0.40 - no Current
90 3.905882627218545 -0.962538 -28.5081 10 16 12 0.63 0.40 - 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 -22.331kcal/mol
Ligand efficiency (LE) -0.7444kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.180
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 413.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.91
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 36.05kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -49.13kcal/mol
Minimised FF energy -85.17kcal/mol

SASA & burial

✓ computed
SASA (unbound) 655.3Ų
Total solvent-accessible surface area of free ligand
BSA total 494.6Ų
Buried surface area upon binding
BSA apolar 391.9Ų
Hydrophobic contacts buried
BSA polar 102.6Ų
Polar contacts buried
Fraction buried 75.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 79.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1630.6Ų
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 2179.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1088.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)