MolNFT v1 · #143403 · protein

Escherichia COLI gusr

6AYI · Hth-type transcriptional regulator uidr: “Escherichia COLI gusr”. X-ray diffraction, 1 ligand (C3G), 12 pockets (best druggability 0.79). MolNFT v1 #143403 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6AYI
Type: protein
Length: 648 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Hth-type transcriptional regulator uidr
UniProt: P0ACT8
Ligands: C3G
Pockets: 12 · best druggability 0.79

Structure

x-ray diffraction · 2 distinct chains · 78% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C	Hth-type transcriptional regulator uidr	protein	183	78% helix, 0% strand	P0ACT8
B, D	Hth-type transcriptional regulator uidr	protein	141	78% helix, 0% strand	P0ACT8

Ligands and binding sites

C3G · 4-nitrophenyl beta-D-glucopyranosiduronic acid · ligand · 4 copies · chains A, B, C, D

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

Pockets

12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	124	0.79	0.97	23	C3G
2	126	0.78	0.96	22	C3G
3	127	0.77	0.95	23	C3G
4	116	0.77	0.95	23	C3G
5	377	0.70	0.82	61	empty

Interfaces

5 interfaces between chains.

A–B · 1760 Å² buried · 14 hydrogen bonds · protein-protein
C–D · 1754 Å² buried · 14 hydrogen bonds · protein-protein
B–D · 550 Å² buried · 3 hydrogen bonds · protein-protein
B–C · 57 Å² buried · 0 hydrogen bonds · protein-protein
A–D · 32 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

6AYI · Escherichia coli GusR · the same entry in another collection · chain A against A, TM-score 1.00
P0ACT8 · AlphaFold monomer V2.0 prediction for hth-type transcriptional regulator uidr (P0ACT8) · a predicted model of the same protein · chain A against A, TM-score 0.98

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 P0ACT8
Elsewhere: RCSB PDB 6AYI · PDBe 6AYI · UniProt P0ACT8

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