MolNFT v1 · #81367 · protein

Mycobacterium tuberculosis bacterioferritin, bfra

3UOI: “Mycobacterium tuberculosis bacterioferritin, bfra”. X-ray diffraction, 1 ligand (HEM), 20 pockets (best druggability 0.80). MolNFT v1 #81367 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3UOI
Type: protein
Length: 7,632 residues
Chains: 48
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Bacterioferritin
EC: 1.16.3.1
UniProt: P63697
Ligands: HEM
Pockets: 20 · best druggability 0.80

Structure

x-ray diffraction · 1 distinct chain · 77% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P, Q, R, S, T, U, V, W, X, a, b, c, d, e, f, g, h, i, j, k, l, m, n, o, p, q, r, s, t, u, v, w, x	Bacterioferritin (EC 1.16.3.1)	protein	159	77% helix, 0% strand	P63697

Ligands and binding sites

HEM · Protoporphyrin IX containing Fe · ligand · 24 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, a, b, c, d, e, f, g, h, i, j, k, l, m, n, o, p, q, r, s, t, u, v, w, x

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	1183	0.80	0.82	100	empty
2	217	0.76	0.90	29	HEM
3	222	0.75	0.89	28	HEM
4	196	0.74	0.90	27	HEM
5	234	0.74	0.88	29	HEM

Interfaces

147 interfaces between chains.

o–p · 998 Å² buried · 18 hydrogen bonds · protein-protein
a–b · 990 Å² buried · 17 hydrogen bonds · protein-protein
Q–R · 984 Å² buried · 16 hydrogen bonds · protein-protein
q–r · 982 Å² buried · 16 hydrogen bonds · protein-protein
U–V · 981 Å² buried · 16 hydrogen bonds · protein-protein

Compared structures

3UOI · Mycobacterium tuberculosis bacterioferritin, BfrA · the same entry in another collection · chain P against P, 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 P63697
Elsewhere: RCSB PDB 3UOI · PDBe 3UOI · UniProt P63697

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