MolNFT v1 · #111978 · protein

Crystal structure of inorganic pyrophosphatase from mycobacterium tuberculosis in complex with two phosphate ions

4Z72: “Crystal structure of inorganic pyrophosphatase from mycobacterium tuberculosis in complex with two phosphate…”. X-ray diffraction, 2 ligands (CA, PO4), 1 pocket (best druggability 0.55). MolNFT v1 #111978 on GenesisL1: 3D structure…

PDB: 4Z72
Type: protein
Length: 160 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Inorganic pyrophosphatase
EC: 3.6.1.1
UniProt: P9WI55
Ligands: CA, PO4
Pockets: 1 · best druggability 0.55

Structure

x-ray diffraction · 1 distinct chain · 22% helix, 37% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Inorganic pyrophosphatase (EC 3.6.1.1)	protein	160	22% helix, 37% strand	P9WI55

Ligands and binding sites

CA · Calcium ion · metal · 3 copies · chains A
PO4 · Phosphate ion · ion · 2 copies · chains A

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

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	192	0.55	0.79	31	PO4, CA

Compared structures

4Z72 · Crystal structure of inorganic pyrophosphatase from Mycobacterium tuberculosis in complex… · the same entry in another collection · chain A against A, TM-score 1.00
P9WI55 · AlphaFold monomer V2.0 prediction for inorganic pyrophosphatase (P9WI55) · 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 P9WI55
Elsewhere: RCSB PDB 4Z72 · PDBe 4Z72 · UniProt P9WI55

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