FAIRMol

ulfkktlib_2298

Pose ID 7595 Compound 3891 Pose 143

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
T12
T. brucei R5P T. brucei
Ligand ulfkktlib_2298
PDB6FXS↗

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
32.9 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.94, Jaccard 0.79, H-bond role recall 0.40
Burial
84%
Hydrophobic fit
79%
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 (-0.878 kcal/mol/HA) ✓ Good fit quality (FQ -8.29) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (84% SASA buried) ✓ Lipophilic contacts well-matched (79%) ✗ Very high strain energy (32.9 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (11)
Score
-24.588
kcal/mol
LE
-0.878
kcal/mol/HA
Fit Quality
-8.29
FQ (Leeson)
HAC
28
heavy atoms
MW
378
Da
LogP
2.04
cLogP
Final rank
3.3139
rank score
Inter norm
-0.975
normalised
Contacts
18
H-bonds 8
Strain ΔE
32.9 kcal/mol
SASA buried
84%
Lipo contact
79% BSA apolar/total
SASA unbound
609 Ų
Apolar buried
406 Ų

Interaction summary

HBD 1 HBA 5 PC 1 HY 4 PI 3 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.

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: strict.
Name6FXSContacts16
PoseOpen native poseHB0
IFP residues
ARG140 ARG144 ASN106 HIS105 HIS141 ARG46 ASP13 CYS72 GLY73 GLY75 GLY77 HIS14 ILE15 ILE76 SER74 TYR49
Current overlap15Native recall0.94
Jaccard0.79RMSD-
HB strict4Strict recall0.33
HB same residue+role4HB role recall0.40
HB same residue5HB residue recall0.50

Protein summary

302 residues
Protein targetT12Atoms4598
Residues302Chains2
Residue summaryARG:576; ILE:456; VAL:448; GLU:360; ALA:340; LEU:304; TYR:252; HIS:204; PRO:196; THR:196; GLY:182; LYS:176; ASP:168; PHE:160; MET:153; SER:121

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:CSD72

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
158 1.9745765254323184 -0.855682 -22.7186 13 14 0 0.00 0.00 - no Open
180 2.965320958625341 -1.08061 -22.9097 12 20 0 0.00 0.00 - no Open
143 3.313907587015996 -0.974541 -24.588 8 18 15 0.94 0.40 - 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 -24.588kcal/mol
Ligand efficiency (LE) -0.8781kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.290
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 378.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.04
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 32.85kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 91.52kcal/mol
Minimised FF energy 58.67kcal/mol

SASA & burial

✓ computed
SASA (unbound) 609.0Ų
Total solvent-accessible surface area of free ligand
BSA total 512.8Ų
Buried surface area upon binding
BSA apolar 406.4Ų
Hydrophobic contacts buried
BSA polar 106.3Ų
Polar contacts buried
Fraction buried 84.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 79.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2173.4Ų
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 2454.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 776.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)