MolNFT v1 · #85216 · protein

Redoxregulator hypr in its reduced form

4A5N · Uncharacterized hth-type transcriptional regulator yybr: “Redoxregulator hypr in its reduced form”. X-ray diffraction, 2 pockets (best druggability 0.59). MolNFT v1 #85216 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 4A5N
Type: protein
Length: 411 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Uncharacterized hth-type transcriptional regulator yybr
UniProt: P37486
Pockets: 2 · best druggability 0.59

Structure

x-ray diffraction · 3 distinct chains · 60% helix, 13% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Uncharacterized hth-type transcriptional regulator yybr	protein	104	60% helix, 13% strand	P37486
B	Uncharacterized hth-type transcriptional regulator yybr	protein	105	60% helix, 12% strand	P37486
C, D	Uncharacterized hth-type transcriptional regulator yybr	protein	101	59% helix, 14% strand	P37486

Ligands and binding sites

BME · Beta-mercaptoethanol · additive · 4 copies · chains A, B, C, D
EDO · 1,2-ethanediol · additive · chains A, D

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	464	0.59	0.74	51	EDO
2	81	0.46	0.81	15	empty

Interfaces

4 interfaces between chains.

A–B · 1761 Å² buried · 25 hydrogen bonds · protein-protein
C–D · 1530 Å² buried · 18 hydrogen bonds · protein-protein
A–D · 462 Å² buried · 13 hydrogen bonds · protein-protein
A–C · 14 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

4A5N · Redoxregulator HypR in its reduced form · the same entry in another collection · chain A against A, TM-score 1.00
P37486 · AlphaFold monomer V2.0 prediction for uncharacterized hth-type transcriptional regulator… · a predicted model of the same protein · chain A against A, TM-score 0.96

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 P37486
Elsewhere: RCSB PDB 4A5N · PDBe 4A5N · UniProt P37486

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