MolNFT v1 · #48930 · protein

Crystal structure of ehub in complex with ectoine

2Q88 · Putative ABC transporter amino acid-binding protein: “Crystal structure of ehub in complex with ectoine”. X-ray diffraction, 2 ligands (4CS, CD), 2 pockets (best druggability 0.44). MolNFT v1 #48930 on GenesisL1: 3D structure…

PDB: 2Q88
Type: protein
Length: 257 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Putative ABC transporter amino acid-binding protein
UniProt: Q92WC8
Ligands: 4CS, CD
Pockets: 2 · best druggability 0.44

Structure

x-ray diffraction · 1 distinct chain · 43% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Putative ABC transporter amino acid-binding protein	protein	257	43% helix, 20% strand	Q92WC8

Ligands and binding sites

4CS · (4S)-2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid · ligand · chains A
CD · Cadmium ion · metal · 4 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, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	84	0.44	0.80	21	empty
2	52	0.26	0.73	17	empty

Modifications

Observed in the structure: 2 disulfide (disulfide).

Compared structures

2Q88 · Crystal structure of EhuB in complex with ectoine · 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 Q92WC8
Elsewhere: RCSB PDB 2Q88 · PDBe 2Q88 · UniProt Q92WC8

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