MolNFT v1 · #142390 · protein

Mycobacterium tuberculosis lexa C-domain II

6A2R · Lexa repressor: “Mycobacterium tuberculosis lexa C-domain II”. X-ray diffraction, 1 pocket (best druggability 0.33). MolNFT v1 #142390 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6A2R
Type: protein
Length: 594 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Lexa repressor
EC: 3.4.21.88
UniProt: P9WHR7
Pockets: 1 · best druggability 0.33

Structure

x-ray diffraction · 1 distinct chain · 9% helix, 41% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D, E, F	Lexa repressor (EC 3.4.21.88)	protein	99	9% helix, 41% strand	P9WHR7

Ligands and binding sites

PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A, B, C, D

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

Pockets

1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	96	0.33	0.73	18	empty

Interfaces

7 interfaces between chains.

C–D · 1316 Å² buried · 14 hydrogen bonds · protein-protein
E–F · 1306 Å² buried · 14 hydrogen bonds · protein-protein
A–B · 1290 Å² buried · 14 hydrogen bonds · protein-protein
C–E · 215 Å² buried · 3 hydrogen bonds · protein-protein
A–C · 121 Å² buried · 3 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 modified (artifact).

Compared structures

6A2R · Mycobacterium tuberculosis LexA C-domain II · the same entry in another collection · chain C against C, TM-score 1.00
P9WHR7 · AlphaFold monomer V2.0 prediction for lexa repressor (P9WHR7) · a predicted model of the same protein · chain A against A, TM-score 0.89

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 P9WHR7
Elsewhere: RCSB PDB 6A2R · PDBe 6A2R · UniProt P9WHR7

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