FAIRMol

OSA_Lib_81

Pose ID 4345 Compound 709 Pose 1027

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_81
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
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA missing
Strain ΔE
43.8 kcal/mol
Protein clashes
4
Internal clashes
19
Native overlap
contact recall 0.60, Jaccard 0.48, H-bond role recall 0.20
Burial
93%
Reason: 19 internal clashes, strain 43.8 kcal/mol
strain ΔE 43.8 kcal/mol 4 protein-contact clashes 19 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.467 kcal/mol/HA) ✓ Good fit quality (FQ -4.81) ✗ Extreme strain energy (43.8 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (4) ✗ Many internal clashes (19) ℹ SASA not computed
Score
-17.728
kcal/mol
LE
-0.467
kcal/mol/HA
Fit Quality
-4.81
FQ (Leeson)
HAC
38
heavy atoms
MW
518
Da
LogP
3.93
cLogP
Strain ΔE
43.8 kcal/mol
SASA buried
computing…

Interaction summary

HB 1 HY 24 PI 0 CLASH 0
Final rank6.823Score-17.728
Inter norm-0.625Intra norm0.158
Top1000noExcludedno
Contacts17H-bonds1
Artifact reasongeometry warning; 19 clashes; 4 protein contact clashes; high strain Δ 48.1
Residues
ARG48 ARG97 ILE45 LEU94 LYS57 LYS95 MET53 NDP301 PHE56 PHE91 PRO88 SER44 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 overlap12Native recall0.60
Jaccard0.48RMSD-
HB strict1Strict recall0.14
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.20

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

PI · π–π interactions
No pi · π–π interactions detected for this pose.

HY · Hydrophobic contacts

CLASH · Clashes
No clash · clashes detected for this pose.

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
1027 6.822704372144355 -0.624761 -17.7279 1 17 12 0.60 0.20 - no Current
1010 6.951751574540021 -0.646538 -25.7143 6 17 16 0.80 0.80 - no Open
1026 7.094287334300263 -0.639275 -23.7617 1 21 17 0.85 0.00 - no Open
1007 8.05176775701517 -0.647097 -23.4754 2 21 17 0.85 0.20 - no Open
1015 8.398258772771907 -0.521279 -14.9385 1 18 14 0.70 0.00 - no Open
1005 57.657619813151406 -0.630418 -20.2269 2 16 11 0.55 0.00 - no Open
1022 7.299943420607154 -0.653108 -26.2625 1 13 10 0.50 0.00 - yes Open
1009 55.805742056293134 -0.630072 -16.803 1 21 18 0.90 0.00 - yes Open
1014 56.2875781932553 -0.651308 -23.8815 1 14 11 0.55 0.00 - yes Open
1013 56.78374927155866 -0.598157 -16.2061 2 18 17 0.85 0.40 - yes Open
1028 56.90150959242682 -0.684463 -22.8726 1 22 17 0.85 0.00 - yes Open
1019 57.02520469114295 -0.686472 -24.0861 1 21 16 0.80 0.20 - yes Open
1012 57.15269072922803 -0.621102 -23.7081 2 16 14 0.70 0.00 - yes Open
1011 57.30563772090751 -0.605626 -21.6388 1 19 15 0.75 0.00 - yes Open
1025 57.758925345189866 -0.670238 -17.3409 4 18 16 0.80 0.20 - yes Open
1023 57.868460667105666 -0.651571 -23.6812 1 19 14 0.70 0.20 - yes Open
1020 58.34787606194498 -0.612191 -20.4774 0 22 16 0.80 0.00 - yes Open
1017 58.86457689985148 -0.614434 -20.1777 0 20 16 0.80 0.00 - yes Open
1008 59.888711794691346 -0.728931 -26.4351 4 20 17 0.85 0.40 - yes Open
1006 60.00789818717066 -0.629589 -22.342 1 14 12 0.60 0.00 - yes Open
1021 60.196004145692974 -0.63783 -27.1067 1 15 11 0.55 0.00 - yes Open
1016 61.003200045112486 -0.670707 -22.0919 0 15 13 0.65 0.00 - yes Open
1024 61.47334636016435 -0.774733 -28.3258 3 19 16 0.80 0.60 - yes Open
1018 63.28505917139624 -0.653678 -19.3117 1 20 16 0.80 0.20 - 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 -17.728kcal/mol
Ligand efficiency (LE) -0.4665kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -4.810
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 38HA

Physicochemical properties
Molecular weight 517.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.93
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 43.77kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 79.17kcal/mol
Minimised FF energy 35.39kcal/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.