Docking pose detail

Molecular metrics status: missing

Molecular metrics have not been computed yet for this pose.

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T03

L. major DHFR L. major

Ligand NMT-TY0940

3D complex viewer

Strict H-bonds Permissive H-bonds

Viewer legend

Protein receptor

Pocket residues

Cofactor context

Docked ligand

Overall assessment

Weak Metrics pending

Weak or marginal quality

Binding strong Geometry medium Native strong SASA pending

Strain ΔE

38.0 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.65, Jaccard 0.57, H-bond role recall 0.20

Burial

100%

Reason: no major geometry red flags detected

3 protein-contact clashes 3 intramolecular clashes

Interaction summary

HB 8 HY 21 PI 2 CLASH 3

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

Final rank	3.796	Score	-23.417
Inter norm	-1.107	Intra norm	0.131
Top1000	no	Excluded	yes
Contacts	16	H-bonds	8
Artifact reason	excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 38.0
Residues	ARG92 ARG97 ASP52 ILE45 LEU94 LYS57 LYS95 MET53 NDP301 PHE56 PHE91 PRO88 PRO93 THR54 VAL156 VAL87

Native ligand reference

★ reference

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

Name	3CL9	Contacts	20
Pose	Open native pose	HB	0
IFP residues	ALA32 ARG97 ASP52 ILE45 LEU94 LYS57 MET53 NDP301 PHE56 PHE91 PRO88 SER86 THR180 THR54 THR83 TYR162 VAL156 VAL30 VAL31 VAL87
Current overlap	13	Native recall	0.65
Jaccard	0.57	RMSD	-
HB strict	2	Strict recall	0.29
HB same residue+role	1	HB role recall	0.20
HB same residue	1	HB residue recall	0.20

Protein summary

225 residues

Protein target	T03	Atoms	3428
Residues	225	Chains	2
Residue summary	LEU: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

All stored poses for this docking hit

Pose	Final rank	Inter norm	Score	HB	CT	CT overlap	CT recall	HB role rec.	RMSD	Excluded
375	3.795994901183451	-1.10678	-23.4174	8	16	13	0.65	0.20	-	yes	Current

Molecular metrics

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

⚠ Not yet computed

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