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Notum complex with ARUK3002697

Analyse Notum complex with ARUK3002697 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 7B4X
Type: protein
Length: 343 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Palmitoleoyl-protein carboxylesterase notum
EC: 3.1.1.98
UniProt: Q6P988
Ligands: SWT, SO4
Pockets: 2 · best druggability 0.68

Structure

x-ray diffraction · 1 distinct chain · 33% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Palmitoleoyl-protein carboxylesterase notum (EC 3.1.1.98)	protein	343	33% helix, 18% strand	Q6P988

Ligands and binding sites

SWT · 6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one · ligand · chains A
SO4 · Sulfate ion · ion · 7 copies · chains A
EDO · 1,2-ethanediol · additive · 4 copies · chains A
DMS · Dimethyl sulfoxide · additive · 3 copies · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	298	0.68	0.82	38	SWT
2	52	0.30	0.76	14	empty

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

7B4X · Notum complex with ARUK3002697 · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt Q6P988
Elsewhere: RCSB PDB 7B4X · PDBe 7B4X · UniProt Q6P988

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