FAIRMol

OSA_Lib_370

Pose ID 1582 Compound 353 Pose 227

DB SELECTIONDocking 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 OSA_Lib_370

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
25.9 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.65, Jaccard 0.54, H-bond role recall 0.00
Burial
85%
Hydrophobic fit
93%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.564 kcal/mol/HA) ✓ Good fit quality (FQ -5.96) ✓ Deep burial (85% SASA buried) ✓ Lipophilic contacts well-matched (93%) ✗ High strain energy (25.9 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ✗ Many internal clashes (22)
Score
-23.686
kcal/mol
LE
-0.564
kcal/mol/HA
Fit Quality
-5.96
FQ (Leeson)
HAC
42
heavy atoms
MW
578
Da
LogP
6.29
cLogP
Strain ΔE
25.9 kcal/mol
SASA buried
85%
Lipo contact
93% BSA apolar/total
SASA unbound
883 Ų
Apolar buried
702 Ų

Interaction summary

HB 0 HY 24 PI 1 CLASH 1
Final rank1.807Score-23.686
Inter norm-0.651Intra norm0.087
Top1000noExcludedno
Contacts17H-bonds0
Artifact reasongeometry warning; 22 clashes; 1 protein contact clash; moderate strain Δ 25.9
Residues
ARG48 ILE45 LEU94 LYS57 MET53 NDP301 PHE56 PHE91 PRO88 SER44 SER86 THR54 THR83 TRP47 VAL156 VAL49 VAL87

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

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 overlap13Native recall0.65
Jaccard0.54RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
227 1.8067344316409217 -0.651185 -23.6865 0 17 13 0.65 0.00 - no Current
265 2.120144847464413 -0.652115 -23.3409 2 21 0 0.00 0.00 - no Open
202 2.3943353303194246 -0.537877 -20.1388 1 19 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 -23.686kcal/mol
Ligand efficiency (LE) -0.5640kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.960
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 42HA

Physicochemical properties
Molecular weight 577.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 6.29
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 25.90kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 62.45kcal/mol
Minimised FF energy 36.55kcal/mol

SASA & burial

✓ computed
SASA (unbound) 883.3Ų
Total solvent-accessible surface area of free ligand
BSA total 754.2Ų
Buried surface area upon binding
BSA apolar 702.5Ų
Hydrophobic contacts buried
BSA polar 51.7Ų
Polar contacts buried
Fraction buried 85.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 93.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1854.8Ų
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 793.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)