MolNFT v1 · #144349 · protein

Complex of 14-3-3 theta with an IRSP53 peptide doubly-phosphorylated at T340 and T360

6BQT · 14-3-3 protein theta: “Complex of 14-3-3 theta with an IRSP53 peptide doubly-phosphorylated at T340 and T360”. X-ray diffraction, 20 pockets (best druggability 0.77). MolNFT v1 #144349 on GenesisL1: 3D structure, binding sites and…

PDB: 6BQT
Type: protein
Length: 1,899 residues
Chains: 12
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 14-3-3 protein theta; Insulin receptor substrate protein of 53 kda, peptide (IRSP53)
UniProt: P27348, Q9UQB8
Pockets: 20 · best druggability 0.77

Structure

x-ray diffraction · 6 distinct chains · 80% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, D, E, G, J	14-3-3 protein theta	protein	230	83% helix, 0% strand	P27348
B	14-3-3 protein theta	protein	227	82% helix, 0% strand	P27348
C, F	Insulin receptor substrate protein of 53 kda, peptide (IRSP53)	protein	18	0% helix, 0% strand	Q9UQB8
H	14-3-3 protein theta	protein	225	84% helix, 0% strand	P27348
I, L	Insulin receptor substrate protein of 53 kda, peptide (IRSP53)	protein	17	0% helix, 0% strand	Q9UQB8
K	14-3-3 protein theta	protein	227	81% helix, 0% strand	P27348

Ligands and binding sites

1PE · Pentaethylene glycol · additive · 7 copies · chains A, B, G, H, J
PG4 · Tetraethylene glycol · additive · 3 copies · chains B, D, E
EDO · 1,2-ethanediol · additive · 2 copies · chains A, B, D
GOL · Glycerol · additive · 2 copies · chains B, G, I
PE4 · 2-{2-[2-(2-{2-[2-(2-ethoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-ethanol · additive · chains A
PGE · Triethylene glycol · additive · chains E
PEG · Di(hydroxyethyl)ether · additive · chains E

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

Pockets

20 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	695	0.77	0.83	49	empty
2	1078	0.75	0.78	70	1PE
3	684	0.68	0.76	67	empty
4	518	0.65	0.77	28	empty
5	479	0.64	0.77	28	empty

Interfaces

21 interfaces between chains.

D–E · 1074 Å² buried · 9 hydrogen bonds · protein-protein
A–B · 1055 Å² buried · 11 hydrogen bonds · protein-protein
G–H · 1052 Å² buried · 12 hydrogen bonds · protein-protein
J–K · 1007 Å² buried · 7 hydrogen bonds · protein-protein
B–G · 778 Å² buried · 8 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 8 modified (phosphorylation).

Compared structures

6BQT · Complex of 14-3-3 theta with an IRSp53 peptide doubly-phosphorylated at T340 and T360 · the same entry in another collection · chain L against L, TM-score 1.00

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 P27348
Every structure of UniProt Q9UQB8
Elsewhere: RCSB PDB 6BQT · PDBe 6BQT · UniProt P27348 · UniProt Q9UQB8

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