MolNFT v1 · #111326 · protein

Crystal structure of the hood domain of anabaena hetr in complex with the hexapeptide ergsgr derived from pats

4YNL · Heterocyst differentiation control protein: “Crystal structure of the hood domain of anabaena hetr in complex with the hexapeptide ergsgr derived from pats”. X-ray diffraction, 2 pockets (best druggability 0.39). MolNFT v1 #111326…

PDB: 4YNL
Type: protein
Length: 330 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Heterocyst differentiation control protein; Heterocyst inhibition-signaling peptide
UniProt: P27709, O52748
Pockets: 2 · best druggability 0.39

Structure

x-ray diffraction · 3 distinct chains · 53% helix, 27% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
B, N	Heterocyst differentiation control protein	protein	76	55% helix, 26% strand	P27709
A, M	Heterocyst differentiation control protein	protein	77	55% helix, 26% strand	P27709
D, C, P, R	Heterocyst inhibition-signaling peptide	protein	6	0% helix, 50% strand	O52748

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	54	0.39	0.80	15	empty
2	52	0.31	0.77	12	empty

Interfaces

14 interfaces between chains.

B–A · 3887 Å² buried · 67 hydrogen bonds · protein-protein
N–M · 3816 Å² buried · 61 hydrogen bonds · protein-protein
A–M · 434 Å² buried · 1 hydrogen bond · protein-protein
M–R · 362 Å² buried · 19 hydrogen bonds · protein-protein
N–P · 360 Å² buried · 21 hydrogen bonds · protein-protein

Compared structures

4YNL · Crystal structure of the hood domain of Anabaena HetR in complex with the hexapeptide… · the same entry in another collection · chain R against R, TM-score 1.00
P27709 · AlphaFold monomer V2.0 prediction for DNA-binding transcriptional activator hetr (P27709) · a predicted model of the same protein · chain A against A, TM-score 0.97
O52748 · AlphaFold monomer V2.0 prediction for transcriptional regulator peptide pats (O52748) · a predicted model of the same protein · chain D against A, TM-score 0.42

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 P27709
Every structure of UniProt O52748
Elsewhere: RCSB PDB 4YNL · PDBe 4YNL · UniProt P27709 · UniProt O52748

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