Research workbench

Docking site of maltohexaose in the mtb glge

Analyse Docking site of maltohexaose in the mtb glge in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4U3C
Type: protein
Length: 3,960 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Alpha-1,4-GLUCAN:MALTOSE-1-phosphate maltosyltransferase
EC: 2.4.99.16
UniProt: P9WQ16
Ligands: GLC
Pockets: 20 · best druggability 0.80

Structure

x-ray diffraction · 1 distinct chain · 30% helix, 25% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D, E, F	Alpha-1,4-GLUCAN:MALTOSE-1-phosphate maltosyltransferase (EC 2.4.99.16)	protein	660	30% helix, 25% strand	P9WQ16

Ligands and binding sites

GLC · alpha-D-glucopyranose · sugar · 48 copies · chains A, B, C, D, E, F

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1000	0.80	0.81	82	GLC
2	1067	0.79	0.81	89	GLC
3	1133	0.77	0.79	84	GLC
4	1098	0.77	0.79	81	GLC
5	408	0.74	0.84	40	empty

Interfaces

6 interfaces between chains.

A–B · 2268 Å² buried · 31 hydrogen bonds · protein-protein
C–D · 2220 Å² buried · 27 hydrogen bonds · protein-protein
A–E · 683 Å² buried · 4 hydrogen bonds · protein-protein
A–C · 654 Å² buried · 3 hydrogen bonds · protein-protein
B–F · 651 Å² buried · 3 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 disulfide (disulfide).

Compared structures

4U3C · Docking Site of Maltohexaose in the Mtb GlgE · the same entry in another collection · chain B against B, TM-score 1.00
P9WQ16 · AlphaFold monomer V2.0 prediction for alpha-1,4-GLUCAN:MALTOSE-1-phosphate… · a predicted model of the same protein · chain F against A, TM-score 0.99

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 P9WQ16
Elsewhere: RCSB PDB 4U3C · PDBe 4U3C · UniProt P9WQ16

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