MolNFT v1 · #85961 · protein

Structure of mouse inositol monophosphatase 1

4AS5: “Structure of mouse inositol monophosphatase 1”. X-ray diffraction, 3 ligands (MG, IOD, PO4), 17 pockets (best druggability 0.80). MolNFT v1 #85961 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4AS5
Type: protein
Length: 1,096 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Inositol monophosphatase 1
EC: 3.1.3.25
UniProt: O55023
Ligands: MG, IOD, PO4
Pockets: 17 · best druggability 0.80

Structure

x-ray diffraction · 1 distinct chain · 37% helix, 24% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	Inositol monophosphatase 1 (EC 3.1.3.25)	protein	274	37% helix, 24% strand	O55023

Ligands and binding sites

MG · Magnesium ion · metal · 12 copies · chains A, B, C, D
IOD · Iodide ion · ion · 9 copies · chains A, B, C, D
PO4 · Phosphate ion · ion · 4 copies · chains A, B, C, D
EDO · 1,2-ethanediol · additive · 5 copies · chains A, C, D
GOL · Glycerol · additive · 2 copies · chains B, D

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

Pockets

17 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	561	0.80	0.86	35	EDO
2	423	0.78	0.87	39	GOL
3	416	0.77	0.87	58	PO4, MG
4	389	0.77	0.87	58	PO4, MG
5	389	0.77	0.87	50	PO4

Interfaces

6 interfaces between chains.

A–B · 1616 Å² buried · 25 hydrogen bonds · protein-protein
C–D · 1593 Å² buried · 24 hydrogen bonds · protein-protein
B–D · 344 Å² buried · 4 hydrogen bonds · protein-protein
A–C · 294 Å² buried · 3 hydrogen bonds · protein-protein
A–D · 101 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

4AS5 · Structure of mouse inositol monophosphatase 1 · the same entry in another collection · chain A against A, TM-score 1.00
O55023 · AlphaFold monomer V2.0 prediction for inositol monophosphatase 1 (O55023) · a predicted model of the same protein · chain A against A, 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 O55023
Elsewhere: RCSB PDB 4AS5 · PDBe 4AS5 · UniProt O55023

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