MolNFT v1 · #106749 · protein

1.95A resolution structure of iron bound bfrb (N148L) from pseudomonas aeruginosa

4TOA · Bacterioferritin: “1.95A resolution structure of iron bound bfrb (N148L) from pseudomonas aeruginosa”. X-ray diffraction, 4 ligands (HEM, FE2, K), 20 pockets (best druggability 0.73). MolNFT v1 #106749 on GenesisL1: 3D structure…

PDB: 4TOA
Type: protein
Length: 3,716 residues
Chains: 24
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Bacterioferritin
EC: 1.16.3.1
UniProt: Q9HY79
Ligands: HEM, FE2, K, SO4
Pockets: 20 · best druggability 0.73

Structure

x-ray diffraction · 3 distinct chains · 79% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, L, M, N, S, W	Bacterioferritin (EC 1.16.3.1)	protein	154	79% helix, 0% strand	Q9HY79
B, C, D, E, F, G, H, J, O, P, Q, R, T, U, V, X	Bacterioferritin (EC 1.16.3.1)	protein	155	79% helix, 0% strand	Q9HY79
I, K	Bacterioferritin (EC 1.16.3.1)	protein	156	78% helix, 0% strand	Q9HY79

Ligands and binding sites

HEM · Protoporphyrin IX containing Fe · ligand · 12 copies · chains A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P, Q, R, S, T, U, V, W, X
FE2 · Fe (II) ion · metal · 126 copies · chains A, X, L, W, B, D, H, C, U, K, F, E, J, V, G, I, O, P, Q, S, T, M, N, R
K · Potassium ion · metal · 6 copies · chains A, L, M, X, B, D, F, H, E, J, Q, V, C, K, S, U, N, P, R, T, G, I, O, W
SO4 · Sulfate ion · ion · 8 copies · chains B, C, L, D, E, U, F, G, J, A, H, W, I, P, Q, K, M, T, N, O, X, R, S, V

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	209	0.73	0.88	32	HEM
2	67	0.72	0.97	13	empty
3	208	0.72	0.88	34	HEM
4	214	0.72	0.87	30	HEM
5	216	0.72	0.87	34	HEM

Interfaces

72 interfaces between chains.

E–F · 909 Å² buried · 12 hydrogen bonds · protein-protein
M–N · 908 Å² buried · 12 hydrogen bonds · protein-protein
U–V · 907 Å² buried · 12 hydrogen bonds · protein-protein
W–X · 903 Å² buried · 12 hydrogen bonds · protein-protein
O–P · 902 Å² buried · 12 hydrogen bonds · protein-protein

Compared structures

4TOA · 1.95A resolution structure of Iron Bound BfrB (N148L) from Pseudomonas aeruginosa · 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 Q9HY79
Elsewhere: RCSB PDB 4TOA · PDBe 4TOA · UniProt Q9HY79

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