MolNFT v1 · #173602 · protein

Notum complex with ARUK3003778

7B50 · Palmitoleoyl-protein carboxylesterase notum: “Notum complex with ARUK3003778”. X-ray diffraction, 2 ligands (SXQ, SO4), 1 pocket (best druggability 0.67). MolNFT v1 #173602 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 7B50
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: SXQ, SO4
Pockets: 1 · best druggability 0.67

Structure

x-ray diffraction · 1 distinct chain · 34% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Palmitoleoyl-protein carboxylesterase notum (EC 3.1.1.98)	protein	343	34% helix, 18% strand	Q6P988

Ligands and binding sites

SXQ · 3-(3,4-dichlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one · ligand · chains A
SO4 · Sulfate ion · ion · 5 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

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	254	0.67	0.83	36	SXQ

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

7B50 · Notum complex with ARUK3003778 · 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 7B50 · PDBe 7B50 · UniProt Q6P988

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