Docking pose detail

Molecular metrics status: missing

Molecular metrics have not been computed yet for this pose.

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T05

L. major PTR1 L. major

Ligand Z277559108

PDB7PXX↗

3D complex viewer

Strict H-bonds Permissive H-bonds

Viewer legend

Protein receptor

Pocket residues

Cofactor context

Docked ligand

Overall assessment

Promising Metrics pending

Promising and worth follow-up

Binding strong Geometry high Native mixed SASA pending

Strain ΔE

not computed

Protein clashes

Internal clashes

Native overlap

contact recall 0.47, Jaccard 0.38, H-bond role recall 0.17

Burial

50%

Reason: no major geometry red flags detected

1 protein-contact clashes 50% of hydrophobic surface appears solvent-exposed (2/4 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

Interaction summary

HBD 2 HBA 5 HY 2 PI 2 CLASH 1

HBD/HBA · H-bonds (geometric)

HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 4.

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	ligand	Contacts	17
Pose	Open native pose	HB	0
IFP residues	ARG17 GLY225 HIS241 LEU188 LEU226 LEU229 LYS198 MET233 NDP302 PHE113 PRO115 SER111 SER227 TYR191 TYR194 VAL230 ARG287
Current overlap	8	Native recall	0.47
Jaccard	0.38	RMSD	-
HB strict	1	Strict recall	0.14
HB same residue+role	1	HB role recall	0.17
HB same residue	2	HB residue recall	0.40

Protein summary

274 residues

Protein target	T05	Atoms	4108
Residues	274	Chains	2
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
465	2.961301981132791	-2.24617	-28.7121	8	12	8	0.47	0.17	-	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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