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Pptt PAP(COA) 9016 complex

Analyse Pptt PAP(COA) 9016 complex in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 7N8L
Type: protein
Length: 440 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 4'-phosphopantetheinyl transferase pptt
EC: 2.7.8.7
UniProt: O33336
Ligands: COA, 10I, MG
Pockets: 2 · best druggability 0.78

Structure

x-ray diffraction · 1 distinct chain · 29% helix, 30% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	4'-phosphopantetheinyl transferase pptt (EC 2.7.8.7)	protein	220	29% helix, 30% strand	O33336

Ligands and binding sites

COA · Coenzyme A · ligand · 2 copies · chains A, B
10I · N-(2,6-diethylphenyl)-N'-(N-propylcarbamimidoyl)urea · ligand · 2 copies · chains A, B
MG · Magnesium ion · metal · 4 copies · chains A, B
GOL · Glycerol · additive · 3 copies · chains A, B
DMS · Dimethyl sulfoxide · additive · chains A, B

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	927	0.78	0.80	98	COA, 10I, MG, DMS
2	80	0.33	0.74	18	empty

Interfaces

1 interface between chains.

A–B · 319 Å² buried · 2 hydrogen bonds · protein-protein

Compared structures

7N8L · PptT PAP(CoA) 9016 complex · the same entry in another collection · chain A against A, TM-score 1.00
O33336 · AlphaFold monomer V2.0 prediction for 4'-phosphopantetheinyl transferase pptt (O33336) · a predicted model of the same protein · chain A 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 O33336
Elsewhere: RCSB PDB 7N8L · PDBe 7N8L · UniProt O33336

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