FAIRMol

ulfkktlib_1229

Pose ID 1590 Compound 1110 Pose 235

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
T03
L. major DHFR L. major
Ligand ulfkktlib_1229

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
39.8 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.70, Jaccard 0.61, H-bond role recall 0.00
Burial
90%
Hydrophobic fit
90%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.811 kcal/mol/HA) ✓ Good fit quality (FQ -8.04) ✓ Deep burial (90% SASA buried) ✓ Lipophilic contacts well-matched (90%) ✗ Very high strain energy (39.8 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ✗ Minor protein-contact clashes (3) ✗ Many internal clashes (15)
Score
-26.749
kcal/mol
LE
-0.811
kcal/mol/HA
Fit Quality
-8.04
FQ (Leeson)
HAC
33
heavy atoms
MW
481
Da
LogP
2.63
cLogP
Strain ΔE
39.8 kcal/mol
SASA buried
90%
Lipo contact
90% BSA apolar/total
SASA unbound
711 Ų
Apolar buried
574 Ų

Interaction summary

HB 0 HY 24 PI 3 CLASH 3

HB · H-bonds
No hb · h-bonds detected for this pose.

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 rank1.265Score-26.749
Inter norm-0.837Intra norm0.026
Top1000noExcludedno
Contacts17H-bonds0
Artifact reasongeometry warning; 15 clashes; 3 protein contact clashes; high strain Δ 39.8
Residues
ALA32 ARG48 ASP52 ILE45 LEU94 LYS57 MET53 NDP301 PHE56 PHE91 TRP47 TYR162 VAL156 VAL30 VAL31 VAL49 VAL87

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name3CL9Contacts20
PoseOpen native poseHB0
IFP residues
ALA32 ARG97 ASP52 ILE45 LEU94 LYS57 MET53 NDP301 PHE56 PHE91 PRO88 SER86 THR180 THR54 THR83 TYR162 VAL156 VAL30 VAL31 VAL87
Current overlap14Native recall0.70
Jaccard0.61RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

225 residues
Protein targetT03Atoms3428
Residues225Chains2
Residue summaryLEU:380; ARG:360; VAL:272; LYS:264; ALA:240; GLU:240; PRO:224; PHE:180; THR:154; ILE:152; SER:132; TYR:126; GLN:119; ASN:98; GLY:84; 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
235 1.2651194824140481 -0.837064 -26.7493 0 17 14 0.70 0.00 - no Current
318 2.674558989134451 -0.705727 -18.9801 2 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 -26.749kcal/mol
Ligand efficiency (LE) -0.8106kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.042
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 33HA

Physicochemical properties
Molecular weight 481.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.63
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 39.79kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 139.33kcal/mol
Minimised FF energy 99.54kcal/mol

SASA & burial

✓ computed
SASA (unbound) 711.4Ų
Total solvent-accessible surface area of free ligand
BSA total 636.9Ų
Buried surface area upon binding
BSA apolar 574.0Ų
Hydrophobic contacts buried
BSA polar 62.9Ų
Polar contacts buried
Fraction buried 89.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 90.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1664.5Ų
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 1820.7Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 803.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)