MolNFT v1 · #105765 · protein

Revelation of endogenously bound FE2+ ions in the crystal structure of ferritin from escherichia COLI

4REU: “Revelation of endogenously bound FE2+ ions in the crystal structure of ferritin from escherichia COLI”. X-ray diffraction, 5 ligands (FE, HG, MG), 9 pockets (best druggability 0.62). MolNFT v1 #105765 on GenesisL1: 3D structure…

PDB: 4REU
Type: protein
Length: 984 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Ferritin
EC: 1.16.3.1
UniProt: H0QD82
Ligands: FE, HG, MG, CL, SO4
Pockets: 9 · best druggability 0.62

Structure

x-ray diffraction · 1 distinct chain · 77% helix, 1% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D, E, F	Ferritin (EC 1.16.3.1)	protein	164	77% helix, 1% strand	H0QD82

Ligands and binding sites

FE · Fe (III) ion · metal · 12 copies · chains A, B, C, D, E, F
HG · Mercury (II) ion · metal · 2 copies · chains A, C, D, E
MG · Magnesium ion · metal · chains D
CL · Chloride ion · ion · 27 copies · chains A, C, F, B, D, E
SO4 · Sulfate ion · ion · 19 copies · chains A, B, C, D, E, F
MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A

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

Pockets

9 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	430	0.62	0.77	51	CL
2	204	0.52	0.77	32	empty
3	140	0.47	0.78	25	CL
4	70	0.47	0.83	18	empty
5	84	0.45	0.81	21	empty

Interfaces

8 interfaces between chains.

C–D · 1286 Å² buried · 10 hydrogen bonds · protein-protein
B–E · 1276 Å² buried · 11 hydrogen bonds · protein-protein
A–F · 1264 Å² buried · 9 hydrogen bonds · protein-protein
D–E · 473 Å² buried · 7 hydrogen bonds · protein-protein
A–C · 467 Å² buried · 6 hydrogen bonds · protein-protein

Compared structures

4REU · Revelation of Endogenously bound Fe2+ ions in the Crystal Structure of Ferritin from… · 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 H0QD82
Elsewhere: RCSB PDB 4REU · PDBe 4REU · UniProt H0QD82

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