Docking pose detail

Molecular metrics status: queued

Pose metrics recompute is queued in the background.

Metrics cached · SASA missing

T09

Bifunctional dihydrofolate reductase-thymidylate synthase (DHFR-TS) likely Leishmania major / Leishmania sp. homology model

Ligand ulfkktlib_983

PDB3CL9-template↗

3D complex viewer

Strict H-bonds Permissive H-bonds

Viewer legend

Protein receptor

Pocket residues

Cofactor context

Docked ligand

Overall assessment

Weak No SASA yet

Weak or marginal quality

Binding strong Geometry high Native strong SASA missing

Strain ΔE

not computed

Protein clashes

Internal clashes

Native overlap

contact recall 0.67, Jaccard 0.58, H-bond role recall 0.17

Burial

100%

Reason: no major geometry red flags detected

1 protein-contact clashes

Interaction summary

HB 2 HY 24 PI 2 CLASH 1

Final rank	2.406	Score	-26.359
Inter norm	-1.134	Intra norm	-0.012
Top1000	no	Excluded	no
Contacts	17	H-bonds	2
Artifact reason	geometry warning; 10 clashes; 4 protein contact clashes
Residues	NDP301 ALA32 ARG48 ASP52 GLY157 ILE45 MET53 PHE56 SER86 THR83 TRP47 TYR162 VAL156 VAL30 VAL31 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	14	Native recall	0.67
Jaccard	0.58	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
905	2.405672906952136	-1.13374	-26.3594	2	17	14	0.67	0.17	-	no	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.