Docking pose detail

Molecular metrics status: missing

Molecular metrics have not been computed yet for this pose.

No cached metrics

T06

T. brucei DHFR T. brucei

Ligand Z20255081

PDB8RHT↗

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 strong SASA pending

Strain ΔE

35.0 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.90, Jaccard 0.83, H-bond role recall 0.50

Burial

90%

Reason: 9 internal clashes

8 protein-contact clashes 9 intramolecular clashes

Interaction summary

HB 5 HY 24 PI 3 CLASH 9

Final rank	2.536	Score	-17.562
Inter norm	-0.763	Intra norm	0.174
Top1000	no	Excluded	yes
Contacts	21	H-bonds	5
Artifact reason	excluded; hard geometry fail; 1 severe clash; 10 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 35.0
Residues	ALA34 ARG59 ASP54 GLN56 HIS182 ILE160 ILE47 LEU90 LEU97 MET55 NDP301 PHE233 PHE58 PHE94 PRO91 THR184 THR86 TYR166 TYR57 VAL32 VAL33

Protein summary

223 residues

Protein target	T06	Atoms	3452
Residues	223	Chains	1
Residue summary	ARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; 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.

Name	8RHT	Contacts	21
Pose	Open native pose	HB	0
IFP residues	ALA34 ASP54 HIS182 ILE160 ILE47 LEU90 LEU97 MET55 NDP301 PHE233 PHE58 PHE94 PRO91 SER89 THR184 THR86 TRP49 TYR166 TYR57 VAL32 VAL33
Current overlap	19	Native recall	0.90
Jaccard	0.83	RMSD	-
HB strict	2	Strict recall	0.40
HB same residue+role	2	HB role recall	0.50
HB same residue	2	HB residue recall	0.50

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
407	2.5361629984361804	-0.763108	-17.5619	5	21	19	0.90	0.50	-	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.