MolNFT v1 · #10136 · protein

Crystal apo-structure of pantothenate synthetase from E. COLI

1IHO · Pantoate--beta-alanine ligase: “Crystal apo-structure of pantothenate synthetase from E. COLI”. X-ray diffraction, 8 pockets (best druggability 0.74). MolNFT v1 #10136 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1IHO
Type: protein
Length: 564 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Pantoate--beta-alanine ligase
EC: 6.3.2.1
UniProt: P31663
Pockets: 8 · best druggability 0.74

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 22% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Pantoate--beta-alanine ligase (EC 6.3.2.1)	protein	282	45% helix, 22% strand	P31663

Ligands and binding sites

EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · chains A

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

Pockets

8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	636	0.74	0.80	65	EDO
2	325	0.71	0.84	33	empty
3	476	0.70	0.80	54	EDO
4	67	0.40	0.80	20	empty
5	74	0.35	0.76	15	empty

Interfaces

1 interface between chains.

A–B · 1277 Å² buried · 25 hydrogen bonds · protein-protein

Compared structures

1IHO · Crystal apo-structure of pantothenate synthetase from E. COLI · the same entry in another collection · chain A against A, TM-score 1.00
P31663 · AlphaFold monomer V2.0 prediction for pantothenate synthetase (P31663) · a predicted model of the same protein · chain A against A, TM-score 0.81

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 P31663
Elsewhere: RCSB PDB 1IHO · PDBe 1IHO · UniProt P31663

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.