FAIRMol

ulfkktlib_253

Pose ID 921 Compound 735 Pose 243

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
T02
Human DHFR Human
Ligand ulfkktlib_253
PDB5SD8↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
31.8 kcal/mol
Protein clashes
2
Internal clashes
14
Native overlap
contact recall 0.95, Jaccard 0.91, H-bond role recall 0.20
Burial
91%
Hydrophobic fit
84%
Reason: 14 internal clashes
2 protein-contact clashes 14 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.903 kcal/mol/HA) ✓ Good fit quality (FQ -8.71) ✓ Deep burial (91% SASA buried) ✓ Lipophilic contacts well-matched (84%) ✗ Very high strain energy (31.8 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (2) ✗ Many internal clashes (14)
Score
-27.087
kcal/mol
LE
-0.903
kcal/mol/HA
Fit Quality
-8.71
FQ (Leeson)
HAC
30
heavy atoms
MW
402
Da
LogP
2.79
cLogP
Strain ΔE
31.8 kcal/mol
SASA buried
91%
Lipo contact
84% BSA apolar/total
SASA unbound
705 Ų
Apolar buried
541 Ų

Interaction summary

HB 2 HY 24 PI 3 CLASH 0

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
No clash · clashes detected for this pose.
Final rank1.079Score-27.087
Inter norm-0.891Intra norm-0.012
Top1000noExcludedno
Contacts21H-bonds2
Artifact reasongeometry warning; 14 clashes; 2 protein contact clashes; high strain Δ 31.8
Residues
ALA10 ASN65 ASP22 GLN36 GLU31 GLY21 ILE61 ILE8 LEU23 LEU68 NAP201 PHE32 PHE35 PRO27 PRO62 SER60 THR137 THR57 TYR122 VAL116 VAL9

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name5SD8Contacts21
PoseOpen native poseHB0
IFP residues
ALA10 ASN65 ASP22 GLN36 GLU31 GLY117 GLY21 ILE61 ILE8 LEU23 LEU68 NAP201 PHE32 PHE35 PRO62 SER60 THR137 THR57 TYR122 VAL116 VAL9
Current overlap20Native recall0.95
Jaccard0.91RMSD-
HB strict1Strict recall0.20
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.20

Protein summary

200 residues
Protein targetT02Atoms3128
Residues200Chains2
Residue summaryLYS:374; LEU:361; GLU:240; VAL:224; ARG:192; PHE:180; ILE:171; PRO:168; ASN:140; SER:132; TYR:126; GLN:119; ASP:108; MET:102; THR:98; GLY:91

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:NAP201

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
166 1.058256876228641 -0.836409 -27.5034 2 17 0 0.00 0.00 - no Open
243 1.0790066108409562 -0.891377 -27.087 2 21 20 0.95 0.20 - no Current
209 1.2076721274448723 -0.836545 -27.5199 1 17 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 -27.087kcal/mol
Ligand efficiency (LE) -0.9029kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.710
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) 31.82kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 51.47kcal/mol
Minimised FF energy 19.65kcal/mol

SASA & burial

✓ computed
SASA (unbound) 705.0Ų
Total solvent-accessible surface area of free ligand
BSA total 643.6Ų
Buried surface area upon binding
BSA apolar 540.8Ų
Hydrophobic contacts buried
BSA polar 102.8Ų
Polar contacts buried
Fraction buried 91.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1666.7Ų
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 1677.9Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 611.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)