MolNFT v1 · #15774 · protein

X-ray crystal structure of TM0651 from thermotoga maritima

1NF2 · Phosphatase: “X-ray crystal structure of TM0651 from thermotoga maritima”. X-ray diffraction, 2 ligands (MG, SO4), 9 pockets (best druggability 0.62). MolNFT v1 #15774 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1NF2
Type: protein
Length: 801 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Phosphatase
UniProt: Q9WZB9
Ligands: MG, SO4
Pockets: 9 · best druggability 0.62

Structure

x-ray diffraction · 1 distinct chain · 41% helix, 24% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C	Phosphatase	protein	267	41% helix, 24% strand	Q9WZB9

Ligands and binding sites

MG · Magnesium ion · metal · 3 copies · chains A, B, C
SO4 · Sulfate ion · ion · 6 copies · chains A, B, C

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

Pockets

9 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	340	0.62	0.78	37	SO4, MG
2	337	0.61	0.78	34	SO4
3	293	0.60	0.78	33	SO4, MG
4	79	0.36	0.76	18	empty
5	97	0.35	0.75	20	empty

Interfaces

1 interface between chains.

A–B · 821 Å² buried · 24 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 3 disulfide (disulfide).

Compared structures

1NF2 · X-ray crystal structure of TM0651 from Thermotoga maritima · the same entry in another collection · 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 Q9WZB9
Elsewhere: RCSB PDB 1NF2 · PDBe 1NF2 · UniProt Q9WZB9

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