FAIRMol

OSA_Lib_184

Pose ID 4594 Compound 611 Pose 1276

DB Docking_panel_21Docking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds
Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
T03
Bifunctional dihydrofolate reductase-thymidylate synthase (DHFR-TS) 'ambiguous: archive label suggests Leishmania major, structure title points to Trypanosoma cruzi template'
Ligand OSA_Lib_184
PDB3CL9↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject No SASA yet
Likely artefact or unreliable pose
Binding strong Geometry medium Native strong SASA missing
Strain ΔE
34.7 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.90, Jaccard 0.72, H-bond role recall 0.00
Burial
100%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.536 kcal/mol/HA) ✓ Good fit quality (FQ -5.45) ✗ Very high strain energy (34.7 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (5) ✗ Many internal clashes (17) ℹ SASA not computed
Score
-19.303
kcal/mol
LE
-0.536
kcal/mol/HA
Fit Quality
-5.45
FQ (Leeson)
HAC
36
heavy atoms
MW
490
Da
LogP
2.76
cLogP
Strain ΔE
34.7 kcal/mol
SASA buried
computing…

Interaction summary

HB 1 HY 24 PI 1 CLASH 1
Final rank5.631Score-19.303
Inter norm-0.577Intra norm0.041
Top1000noExcludedno
Contacts23H-bonds0
Artifact reasongeometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 31.0
Residues
ALA32 ARG48 ARG97 ASP52 ILE45 LEU94 LYS57 MET53 NDP301 PHE55 PHE56 PHE91 PRO88 SER44 SER86 THR180 TRP47 TYR162 VAL156 VAL30 VAL31 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: permissive.
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 overlap18Native recall0.90
Jaccard0.72RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

HB · H-bonds
Mode: permissive. 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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
1277 4.955390243682244 -0.633304 -23.2003 1 20 16 0.80 0.00 - no Open
1284 5.266590438213333 -0.589116 -20.5555 0 21 16 0.80 0.00 - no Open
1273 5.420218368573264 -0.69434 -23.3365 1 17 13 0.65 0.00 - no Open
1276 5.63123130661502 -0.577185 -19.3035 0 23 18 0.90 0.00 - no Current
1266 5.916219393702416 -0.505792 -20.3863 0 21 17 0.85 0.00 - no Open
1268 6.237408435825435 -0.504901 -16.749 0 20 16 0.80 0.00 - no Open
1271 6.677440558013149 -0.671078 -20.2642 0 21 17 0.85 0.00 - no Open
1282 7.103710860788376 -0.529393 -16.305 1 19 15 0.75 0.00 - no Open
1283 8.149754730529782 -0.703227 -24.5366 0 22 19 0.95 0.00 - no Open
1272 55.168442638495705 -0.597273 -19.3811 1 17 16 0.80 0.00 - no Open
1267 55.22585166049036 -0.722343 -24.5284 1 20 16 0.80 0.00 - no Open
1278 55.34802207569263 -0.59464 -20.3427 0 20 17 0.85 0.00 - no Open
1274 55.90467238694108 -0.577796 -19.3768 1 15 14 0.70 0.00 - no Open
1279 55.15930333170979 -0.54678 -18.2212 0 20 17 0.85 0.00 - yes Open
1269 55.430613126236565 -0.56603 -20.9268 0 20 17 0.85 0.00 - yes Open
1286 55.94254527420868 -0.723334 -26.5795 1 20 16 0.80 0.00 - yes Open
1275 56.10591493197533 -0.739461 -28.2783 1 21 17 0.85 0.00 - yes Open
1288 56.22278985082605 -0.484989 -14.9191 0 16 15 0.75 0.00 - yes Open
1281 56.69113764342162 -0.65413 -21.5281 2 17 16 0.80 0.20 - yes Open
1287 56.77900350542991 -0.639226 -21.8545 1 20 17 0.85 0.00 - yes Open
1285 57.09888257553469 -0.639662 -22.3896 1 18 15 0.75 0.00 - yes Open
1270 57.15492175021484 -0.704798 -28.3287 1 20 16 0.80 0.00 - yes Open
1265 57.22681303945254 -0.593801 -19.0446 2 16 15 0.75 0.20 - yes Open
1280 57.580035907571485 -0.481053 -17.2959 0 16 12 0.60 0.00 - yes Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -19.303kcal/mol
Ligand efficiency (LE) -0.5362kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.450
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 36HA

Physicochemical properties
Molecular weight 489.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.76
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 34.71kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 164.33kcal/mol
Minimised FF energy 129.62kcal/mol

SASA & burial

not yet run
SASA has not been computed yet for this pose. Queue a background recompute to populate SASA burial metrics without blocking the page.