MolNFT v1 · #80310 · protein

Crystal structure of the PDZ3-SH3-guk core module of human zo-1

3TSW · Tight junction protein zo-1: “Crystal structure of the PDZ3-SH3-guk core module of human zo-1”. X-ray diffraction, 1 ligand (SO4), 19 pockets (best druggability 0.83). MolNFT v1 #80310 on GenesisL1: 3D structure, binding sites and…

PDB: 3TSW
Type: protein
Length: 1,064 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Tight junction protein zo-1
UniProt: Q07157
Ligands: SO4
Pockets: 19 · best druggability 0.83

Structure

x-ray diffraction · 4 distinct chains · 23% helix, 30% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Tight junction protein zo-1	protein	334	28% helix, 27% strand	Q07157
B	Tight junction protein zo-1	protein	194	16% helix, 39% strand	Q07157
C	Tight junction protein zo-1	protein	337	27% helix, 26% strand	Q07157
D	Tight junction protein zo-1	protein	199	17% helix, 31% strand	Q07157

Ligands and binding sites

SO4 · Sulfate ion · ion · 7 copies · chains A, B, C, D

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

Pockets

19 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1097	0.83	0.85	122	SO4
2	1067	0.79	0.81	93	SO4
3	323	0.70	0.83	42	empty
4	323	0.67	0.82	34	empty
5	468	0.62	0.76	53	empty

Interfaces

5 interfaces between chains.

A–D · 1288 Å² buried · 10 hydrogen bonds · protein-protein
B–C · 1193 Å² buried · 16 hydrogen bonds · protein-protein
B–D · 1140 Å² buried · 10 hydrogen bonds · protein-protein
A–B · 862 Å² buried · 9 hydrogen bonds · protein-protein
C–D · 794 Å² buried · 10 hydrogen bonds · protein-protein

Compared structures

3TSW · crystal structure of the PDZ3-SH3-GUK core module of Human ZO-1 · the same entry in another collection · chain D against D, TM-score 1.00
Q07157 · AlphaFold monomer V2.0 prediction for tight junction protein zo-1 (Q07157) · a predicted model of the same protein · chain B against A, TM-score 0.94

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 Q07157
Elsewhere: RCSB PDB 3TSW · PDBe 3TSW · UniProt Q07157

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