MolNFT v1 · #111728 · protein

Crystal structure of the anion exchanger domain of human erythrocyte band 3

4YZF · Band 3 anion transport protein: “Crystal structure of the anion exchanger domain of human erythrocyte band 3”. X-ray diffraction, 1 ligand (4KU), 20 pockets (best druggability 0.75). MolNFT v1 #111728 on GenesisL1: 3D structure…

PDB: 4YZF
Type: protein
Length: 3,664 residues
Chains: 12
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Band 3 anion transport protein; Fab fragment of immunoglobulin (IgG) molecule
UniProt: P02730
Ligands: 4KU
Pockets: 20 · best druggability 0.75

Structure

x-ray diffraction · 3 distinct chains · 38% helix, 26% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	Band 3 anion transport protein	protein	475	68% helix, 1% strand	P02730
E, G, I, K	Fab fragment of immunoglobulin (IgG) molecule	protein	223	4% helix, 52% strand	—
F, H, J, L	Fab fragment of immunoglobulin (IgG) molecule	protein	218	6% helix, 52% strand	—

Ligands and binding sites

4KU · 2,2'-ethane-1,2-diylbis{5-[(sulfanylmethyl)amino]benzenesulfonic acid} · ligand · 4 copies · chains A, B, C, D

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

Pockets

20 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	469	0.75	0.83	43	4KU
2	469	0.75	0.83	42	4KU
3	468	0.75	0.83	42	4KU
4	456	0.75	0.83	42	4KU
5	204	0.68	0.86	33	empty

Interfaces

14 interfaces between chains.

K–L · 2152 Å² buried · 24 hydrogen bonds · protein-protein
E–F · 2148 Å² buried · 21 hydrogen bonds · protein-protein
G–H · 2140 Å² buried · 23 hydrogen bonds · protein-protein
I–J · 2140 Å² buried · 22 hydrogen bonds · protein-protein
C–D · 1095 Å² buried · 4 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 20 disulfide, 8 covalent (disulfide, covalent ligand).

Compared structures

4YZF · Crystal structure of the anion exchanger domain of human erythrocyte Band 3 · the same entry in another collection · chain L against L, 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 P02730
Elsewhere: RCSB PDB 4YZF · PDBe 4YZF · UniProt P02730

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