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Crystal structure of an outward-facing mbp-maltose transporter complex bound to AMP-pnp after crystal soaking of the pretranslocation state

Analyse Crystal structure of an outward-facing mbp-maltose transporter complex bound to… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3PUY
Type: protein
Length: 1,886 residues
Chains: 5
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Maltose transporter subunit; Fused maltose transport subunit, ATP-binding component of…
UniProt: B1XC33, B1XC32, B1XC31, B1XC34
Ligands: ANP, PGV, GLC, MG
Pockets: 20 · best druggability 0.84

Structure

x-ray diffraction · 5 distinct chains · 43% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
E	Maltose transporter subunit	protein	374	44% helix, 20% strand	B1XC33
F	Maltose transporter subunit	protein	490	52% helix, 15% strand	B1XC32
G	Maltose transporter subunit	protein	293	66% helix, 3% strand	B1XC31
A	Fused maltose transport subunit, ATP-binding component of ABC superfamily	protein	371	27% helix, 33% strand	B1XC34
B	Fused maltose transport subunit, ATP-binding component of ABC superfamily	protein	358	27% helix, 33% strand	B1XC34

Ligands and binding sites

ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · 2 copies · chains A, B
PGV · (1R)-2-{[{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy) phosphoryl]oxy}-1-[(palmitoyloxy)methyl]ethyl (11E)-octadec-11-enoate · ligand · chains F, G
GLC · alpha-D-glucopyranose · sugar · 2 copies · chains F
MG · Magnesium ion · metal · 2 copies · chains A, B

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	701	0.84	0.87	104	empty
2	807	0.83	0.86	101	MG, ANP
3	843	0.82	0.84	76	GLC
4	1165	0.82	0.83	111	empty
5	343	0.78	0.88	56	empty

Interfaces

7 interfaces between chains.

F–G · 4200 Å² buried · 9 hydrogen bonds · protein-protein
E–F · 2120 Å² buried · 30 hydrogen bonds · protein-protein
A–B · 1932 Å² buried · 17 hydrogen bonds · protein-protein
E–G · 1151 Å² buried · 10 hydrogen bonds · protein-protein
G–A · 1039 Å² buried · 13 hydrogen bonds · protein-protein

Compared structures

3PUY · Crystal Structure of an outward-facing MBP-Maltose transporter complex bound to AMP-PNP… · the same entry in another collection · chain E against E, 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 B1XC33
Every structure of UniProt B1XC32
Every structure of UniProt B1XC31
Every structure of UniProt B1XC34
Elsewhere: RCSB PDB 3PUY · PDBe 3PUY · UniProt B1XC33 · UniProt B1XC32 · UniProt B1XC31 · UniProt B1XC34

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