Docking pose detail

Molecular metrics status: missing

Molecular metrics have not been computed yet for this pose.

No cached metrics

T04

L. major PTR1 L. major

Ligand KB_HAT_140

PDB7PXX↗

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

29.0 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.63, Jaccard 0.60, H-bond role recall 0.40

Burial

66%

Reason: no major geometry red flags detected

2 protein-contact clashes 3 intramolecular clashes

Interaction summary

HBA 3 PC 1 HY 5 PI 3 CLASH 3

HBD/HBA · H-bonds (geometric)

HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 2.

PC · Polar contacts (possible, no H geometry)

HBD?/HBA? — heavy-atom distance only, H geometry unavailable. May be real H-bonds.

PI · π–π interactions

Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes

Native ligand reference

★ reference

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

Name	7PXX	Contacts	19
Pose	Open native pose	HB	0
IFP residues	ARG17 ASP181 GLY225 HIS241 LEU188 LEU226 LEU229 LYS198 MET233 NDP302 PHE113 PRO115 SER111 SER112 SER227 TYR191 TYR194 VAL230 ARG287
Current overlap	12	Native recall	0.63
Jaccard	0.60	RMSD	-
HB strict	2	Strict recall	0.33
HB same residue+role	2	HB role recall	0.40
HB same residue	3	HB residue recall	0.60

Protein summary

308 residues

Protein target	T04	Atoms	4210
Residues	308	Chains	3
Residue summary	LEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108

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:NDP302

All stored poses for this docking hit

Pose	Final rank	Inter norm	Score	HB	CT	CT overlap	CT recall	HB role rec.	RMSD	Excluded
58	4.68039573149907	-0.801151	-20.3458	4	13	12	0.63	0.40	-	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.