MolNFT v1 · #26524 · protein

NMR study of holo TRP repressor

1WRS: “NMR study of holo TRP repressor”. Solution nmr, 1 ligand (TRP), 5 pockets (best druggability 0.62). MolNFT v1 #26524 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1WRS
Type: protein
Length: 208 residues
Chains: 2
Method: solution nmr
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Holo TRP repressor
UniProt: P0A881
Ligands: TRP
Pockets: 5 · best druggability 0.62

Structure

solution nmr · 1 distinct chain · 56% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
R, S	Holo TRP repressor	protein	104	56% helix, 0% strand	P0A881

Ligands and binding sites

TRP · Tryptophan · ligand · 2 copies · chains R, S

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

Pockets

5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	148	0.62	0.84	23	empty
2	258	0.60	0.79	25	empty
3	118	0.52	0.82	22	empty
4	111	0.43	0.77	22	TRP
5	60	0.36	0.78	15	empty

Interfaces

1 interface between chains.

R–S · 2351 Å² buried · 14 hydrogen bonds · protein-protein

Compared structures

1WRS · NMR study of holo TRP repressor · the same entry in another collection · chain R against R, TM-score 1.00
P0A881 · AlphaFold monomer V2.0 prediction for TRP operon repressor (P0A881) · a predicted model of the same protein · chain S against A, TM-score 0.63

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 P0A881
Elsewhere: RCSB PDB 1WRS · PDBe 1WRS · UniProt P0A881

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