MolNFT v1 · #106813 · protein

Crystal structure of a bacterial ABC transporter involved in the import of the acidic polysaccharide alginate

4TQU · ALGM1: “Crystal structure of a bacterial ABC transporter involved in the import of the acidic polysaccharide alginate”. X-ray diffraction, 3 ligands (MAW, BEM, CA), 18 pockets (best druggability 0.85). MolNFT v1 #106813 on…

PDB: 4TQU
Type: protein
Length: 1,785 residues
Chains: 5
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: ALGM1; ALGM2; Algs; ALGQ2
UniProt: Q9KWT8, Q9KWT7, Q9KWT9, Q9KWT5
Ligands: MAW, BEM, CA
Pockets: 18 · best druggability 0.85

Structure

x-ray diffraction · 4 distinct chains · 52% helix, 13% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
M	ALGM1	protein	284	77% helix, 0% strand	Q9KWT8
N	ALGM2	protein	283	74% helix, 0% strand	Q9KWT7
S, T	Algs	protein	363	27% helix, 30% strand	Q9KWT9
Q	ALGQ2	protein	492	44% helix, 15% strand	Q9KWT5

Ligands and binding sites

MAW · 4-deoxy-alpha-L-erythro-hex-4-enopyranuronic acid · ligand · chains Q
BEM · beta-D-mannopyranuronic acid · sugar · 3 copies · chains Q
CA · Calcium ion · metal · chains Q

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

Pockets

18 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	717	0.85	0.89	92	empty
2	907	0.82	0.84	88	empty
3	380	0.80	0.90	41	BEM, MAW
4	325	0.79	0.89	40	empty
5	992	0.78	0.80	74	empty

Interfaces

8 interfaces between chains.

M–N · 4306 Å² buried · 21 hydrogen bonds · protein-protein
S–T · 1286 Å² buried · 13 hydrogen bonds · protein-protein
N–Q · 1167 Å² buried · 5 hydrogen bonds · protein-protein
M–S · 855 Å² buried · 12 hydrogen bonds · protein-protein
N–T · 797 Å² buried · 6 hydrogen bonds · protein-protein

Compared structures

4TQU · Crystal structure of a bacterial ABC transporter involved in the import of the acidic… · the same entry in another collection · chain M against M, 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 Q9KWT8
Every structure of UniProt Q9KWT7
Every structure of UniProt Q9KWT9
Every structure of UniProt Q9KWT5
Elsewhere: RCSB PDB 4TQU · PDBe 4TQU · UniProt Q9KWT8 · UniProt Q9KWT7 · UniProt Q9KWT9 · UniProt Q9KWT5

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