Docking pose detail

Molecular metrics status: missing

Molecular metrics have not been computed yet for this pose.

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T09

L. major DHFR-TS L. major

Ligand NMT-TY0605

3D complex viewer

Strict H-bonds Permissive H-bonds

Viewer legend

Protein receptor

Pocket residues

Cofactor context

Docked ligand

Overall assessment

Weak Metrics pending

Promising but geometrically suspicious

Binding strong Geometry low Native mixed SASA pending

Strain ΔE

54.4 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.43, Jaccard 0.35, H-bond role recall 0.17

Burial

93%

Reason: strain 54.4 kcal/mol

strain ΔE 54.4 kcal/mol 3 protein-contact clashes 3 intramolecular clashes

Interaction summary

HB 13 HY 24 PI 2 CLASH 3

Final rank	3.564	Score	-25.280
Inter norm	-1.033	Intra norm	0.097
Top1000	no	Excluded	yes
Contacts	14	H-bonds	13
Artifact reason	excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 54.4
Residues	NDP301 ALA32 ARG48 ASP52 ILE182 ILE45 LEU94 MET53 PHE56 SER44 TRP47 VAL156 VAL49 VAL87

Protein summary

511 residues

Protein target	T09	Atoms	8170
Residues	511	Chains	2
Residue summary	LEU: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

Native ligand reference

★ reference

Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.

Name	3CL9	Contacts	21
Pose	Open native pose	HB	0
IFP residues	NDP301 ALA32 ARG97 ASP52 GLY157 ILE45 LEU94 LYS57 MET53 PHE55 PHE56 PHE91 PRO88 SER86 THR180 THR83 TYR162 VAL156 VAL30 VAL31 VAL87
Current overlap	9	Native recall	0.43
Jaccard	0.35	RMSD	-
HB strict	1	Strict recall	0.14
HB same residue+role	1	HB role recall	0.17
HB same residue	1	HB residue recall	0.17

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

All stored poses for this docking hit

Pose	Final rank	Inter norm	Score	HB	CT	CT overlap	CT recall	HB role rec.	RMSD	Excluded
276	3.56380057289844	-1.03279	-25.2796	13	14	9	0.43	0.17	-	yes	Current

Molecular metrics

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

⚠ Not yet computed

Molecular metrics have not been computed for this pose yet. This page now reads only cached values; use a background recompute when you want fresh metrics without slowing the UI.