MolNFT v1 · #36954 · protein

Crystal structure of exopolyphosphatase (ppx) from E. COLI O157:H7

2FLO: “Crystal structure of exopolyphosphatase (ppx) from E. COLI O157:H7”. X-ray diffraction, 20 pockets (best druggability 0.86). MolNFT v1 #36954 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2FLO
Type: protein
Length: 1,983 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Exopolyphosphatase
EC: 3.6.1.11
UniProt: P0AFL8
Pockets: 20 · best druggability 0.86

Structure

x-ray diffraction · 2 distinct chains · 51% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C, D	Exopolyphosphatase (EC 3.6.1.11)	protein	496	51% helix, 18% strand	P0AFL8
B	Exopolyphosphatase (EC 3.6.1.11)	protein	495	51% helix, 17% strand	P0AFL8

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1040	0.86	0.87	106	empty
2	804	0.77	0.81	74	empty
3	309	0.76	0.88	32	empty
4	893	0.76	0.79	85	empty
5	376	0.75	0.86	54	empty

Interfaces

4 interfaces between chains.

A–B · 1672 Å² buried · 23 hydrogen bonds · protein-protein
C–D · 1598 Å² buried · 21 hydrogen bonds · protein-protein
A–C · 1166 Å² buried · 17 hydrogen bonds · protein-protein
B–C · 578 Å² buried · 16 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 64 modified (engineered).

Compared structures

2FLO · Crystal structure of exopolyphosphatase (PPX) from E. coli O157:H7 · the same entry in another collection · chain A against A, TM-score 1.00
P0AFL8 · AlphaFold monomer V2.0 prediction for exopolyphosphatase (P0AFL8) · a predicted model of the same protein · chain A against A, TM-score 0.99

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 P0AFL8
Elsewhere: RCSB PDB 2FLO · PDBe 2FLO · UniProt P0AFL8

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