MolNFT v1 · #111727 · protein

Crystal structure of E.COLI nemr reduced form

4YZE · Hth-type transcriptional repressor nemr: “Crystal structure of E.COLI nemr reduced form”. X-ray diffraction, 8 pockets (best druggability 0.69). MolNFT v1 #111727 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4YZE
Type: protein
Length: 756 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Hth-type transcriptional repressor nemr
UniProt: P67430
Pockets: 8 · best druggability 0.69

Structure

x-ray diffraction · 4 distinct chains · 74% helix, 2% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Hth-type transcriptional repressor nemr	protein	193	74% helix, 3% strand	P67430
B	Hth-type transcriptional repressor nemr	protein	186	74% helix, 1% strand	P67430
C	Hth-type transcriptional repressor nemr	protein	189	76% helix, 1% strand	P67430
D	Hth-type transcriptional repressor nemr	protein	188	70% helix, 3% strand	P67430

Pockets

8 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	665	0.69	0.77	71	empty
2	287	0.67	0.82	37	empty
3	504	0.66	0.78	51	empty
4	208	0.58	0.80	27	empty
5	264	0.53	0.76	41	empty

Interfaces

5 interfaces between chains.

A–C · 1586 Å² buried · 20 hydrogen bonds · protein-protein
B–D · 1508 Å² buried · 18 hydrogen bonds · protein-protein
B–C · 394 Å² buried · 2 hydrogen bonds · protein-protein
A–D · 193 Å² buried · 1 hydrogen bond · protein-protein
C–D · 29 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

4YZE · Crystal structure of E.coli NemR reduced form · the same entry in another collection · chain D against D, TM-score 1.00
P67430 · AlphaFold monomer V2.0 prediction for hth-type transcriptional repressor nemr (P67430) · a predicted model of the same protein · chain B 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 P67430
Elsewhere: RCSB PDB 4YZE · PDBe 4YZE · UniProt P67430

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