FAIRMol

ulfkktlib_253

Pose ID 3552 Compound 735 Pose 166

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
T06
T. brucei DHFR T. brucei
Ligand ulfkktlib_253
PDB8RHT↗

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
24.7 kcal/mol
Protein clashes
2
Internal clashes
3
Native overlap
contact recall 0.71, Jaccard 0.65, H-bond role recall 0.00
Burial
94%
Hydrophobic fit
84%
Reason: no major geometry red flags detected
2 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.917 kcal/mol/HA) ✓ Good fit quality (FQ -8.84) ✓ Deep burial (94% SASA buried) ✓ Lipophilic contacts well-matched (84%) ✗ High strain energy (24.7 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (3) ✗ Many internal clashes (13)
Score
-27.503
kcal/mol
LE
-0.917
kcal/mol/HA
Fit Quality
-8.84
FQ (Leeson)
HAC
30
heavy atoms
MW
402
Da
LogP
2.79
cLogP
Strain ΔE
24.7 kcal/mol
SASA buried
94%
Lipo contact
84% BSA apolar/total
SASA unbound
654 Ų
Apolar buried
512 Ų

Interaction summary

HB 2 HY 24 PI 3 CLASH 3

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 rank1.058Score-27.503
Inter norm-0.836Intra norm-0.103
Top1000noExcludedno
Contacts17H-bonds2
Artifact reasongeometry warning; 13 clashes; 3 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 24.7
Residues
ALA34 ARG59 ASP54 GLN56 ILE160 ILE47 LEU90 LEU97 MET55 NDP301 PHE58 PHE94 PRO91 TRP49 TYR166 VAL32 VAL33

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name8RHTContacts21
PoseOpen native poseHB0
IFP residues
ALA34 ASP54 HIS182 ILE160 ILE47 LEU90 LEU97 MET55 NDP301 PHE233 PHE58 PHE94 PRO91 SER89 THR184 THR86 TRP49 TYR166 TYR57 VAL32 VAL33
Current overlap15Native recall0.71
Jaccard0.65RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue1HB residue recall0.25

Protein summary

223 residues
Protein targetT06Atoms3452
Residues223Chains1
Residue summaryARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; NDP:74

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:NDP301

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
166 1.058256876228641 -0.836409 -27.5034 2 17 15 0.71 0.00 - no Current
243 1.0790066108409562 -0.891377 -27.087 2 21 0 0.00 0.00 - no Open
209 1.2076721274448723 -0.836545 -27.5199 1 17 15 0.71 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 -27.503kcal/mol
Ligand efficiency (LE) -0.9168kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.844
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 402.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.79
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 24.73kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 44.42kcal/mol
Minimised FF energy 19.69kcal/mol

SASA & burial

✓ computed
SASA (unbound) 653.6Ų
Total solvent-accessible surface area of free ligand
BSA total 613.3Ų
Buried surface area upon binding
BSA apolar 512.1Ų
Hydrophobic contacts buried
BSA polar 101.2Ų
Polar contacts buried
Fraction buried 93.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 83.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1786.5Ų
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 1808.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 574.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)