FAIRMol

ulfkktlib_874

Pose ID 5591 Compound 3206 Pose 173

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
T09
L. major DHFR-TS L. major
Ligand ulfkktlib_874

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 high Native strong SASA done
Strain ΔE
29.1 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.71, Jaccard 0.60, H-bond role recall 0.33
Burial
83%
Hydrophobic fit
91%
Reason: no major geometry red flags detected
2 protein-contact clashes 35% of hydrophobic surface appears solvent-exposed (11/31 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 (-0.646 kcal/mol/HA) ✓ Good fit quality (FQ -6.66) ✓ Good H-bonds (4 bonds) ✓ Deep burial (83% SASA buried) ✓ Lipophilic contacts well-matched (91%) ✗ High strain energy (29.1 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (4) ✗ Many internal clashes (11)
Score
-24.533
kcal/mol
LE
-0.646
kcal/mol/HA
Fit Quality
-6.66
FQ (Leeson)
HAC
38
heavy atoms
MW
510
Da
LogP
5.70
cLogP
Final rank
1.2792
rank score
Inter norm
-0.666
normalised
Contacts
19
H-bonds 4
Strain ΔE
29.1 kcal/mol
SASA buried
83%
Lipo contact
91% BSA apolar/total
SASA unbound
850 Ų
Apolar buried
641 Ų

Interaction summary

HBD 2 HBA 2 HY 8 PI 3 CLASH 2

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

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.
Name3CL9Contacts21
PoseOpen native poseHB0
IFP residues
NDP301 ALA32 ARG97 ASP52 GLY157 ILE45 LEU94 LYS57 MET53 PHE55 PHE56 PHE91 PRO88 SER86 THR180 THR83 TYR162 VAL156 VAL30 VAL31 VAL87
Current overlap15Native recall0.71
Jaccard0.60RMSD-
HB strict3Strict recall0.43
HB same residue+role2HB role recall0.33
HB same residue2HB residue recall0.33

Protein summary

511 residues
Protein targetT09Atoms8170
Residues511Chains2
Residue summaryLEU:1064; ARG:840; LYS:572; GLU:570; VAL:528; PHE:460; ILE:456; ALA:440; PRO:420; THR:406; TYR:357; ASP:312; GLN:289; ASN:238; SER:231; GLY:224

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
173 1.2792412399451911 -0.665883 -24.533 4 19 15 0.71 0.33 - 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 -24.533kcal/mol
Ligand efficiency (LE) -0.6456kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.656
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 38HA

Physicochemical properties
Molecular weight 509.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.70
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 29.07kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 145.62kcal/mol
Minimised FF energy 116.56kcal/mol

SASA & burial

✓ computed
SASA (unbound) 850.2Ų
Total solvent-accessible surface area of free ligand
BSA total 702.3Ų
Buried surface area upon binding
BSA apolar 640.6Ų
Hydrophobic contacts buried
BSA polar 61.6Ų
Polar contacts buried
Fraction buried 82.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 91.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3543.5Ų
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 4428.5Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1673.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)