FAIRMol

ulfkktlib_2579

Pose ID 5606 Compound 2518 Pose 188

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_2579

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
27.6 kcal/mol
Protein clashes
0
Internal clashes
12
Native overlap
contact recall 0.71, Jaccard 0.60, H-bond role recall 0.00
Burial
94%
Hydrophobic fit
85%
Reason: 12 internal clashes
12 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.048 kcal/mol/HA) ✓ Good fit quality (FQ -10.00) ✓ Deep burial (94% SASA buried) ✓ Lipophilic contacts well-matched (85%) ✗ High strain energy (27.6 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-30.376
kcal/mol
LE
-1.048
kcal/mol/HA
Fit Quality
-10.00
FQ (Leeson)
HAC
29
heavy atoms
MW
388
Da
LogP
2.48
cLogP
Strain ΔE
27.6 kcal/mol
SASA buried
94%
Lipo contact
85% BSA apolar/total
SASA unbound
660 Ų
Apolar buried
524 Ų

Interaction summary

HB 1 HY 24 PI 2 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 rank0.657Score-30.376
Inter norm-0.925Intra norm-0.122
Top1000noExcludedno
Contacts19H-bonds1
Artifact reasongeometry warning; 12 clashes; 1 protein contact clash; moderate strain Δ 27.6
Residues
NDP301 ALA32 ARG48 ASP52 ILE45 MET53 PHE56 PRO88 SER44 SER86 THR180 THR83 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.
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 strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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
188 0.6567827305180978 -0.925439 -30.3762 1 19 15 0.71 0.00 - no Current
168 1.310266197903366 -0.826123 -25.7005 3 18 1 0.05 0.00 - no Open
211 1.3420758486493607 -0.779679 -25.715 2 18 1 0.05 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 -30.376kcal/mol
Ligand efficiency (LE) -1.0475kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.999
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 388.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.48
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 27.65kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 48.12kcal/mol
Minimised FF energy 20.47kcal/mol

SASA & burial

✓ computed
SASA (unbound) 659.6Ų
Total solvent-accessible surface area of free ligand
BSA total 618.4Ų
Buried surface area upon binding
BSA apolar 524.2Ų
Hydrophobic contacts buried
BSA polar 94.2Ų
Polar contacts buried
Fraction buried 93.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3323.4Ų
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 4428.5Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1669.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)