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Crystal structure of the ATP-bound E. COLI malk

Analyse Crystal structure of the ATP-bound E. COLI malk in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 1Q12
Type: protein
Length: 1,468 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: MALTOSE/MALTODEXTRIN transport ATP-binding protein malk
UniProt: P68187
Ligands: ATP
Pockets: 15 · best druggability 0.85

Structure

x-ray diffraction · 1 distinct chain · 22% helix, 29% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	MALTOSE/MALTODEXTRIN transport ATP-binding protein malk	protein	367	22% helix, 29% strand	P68187

Ligands and binding sites

ATP · Adenosine-5'-triphosphate · ligand · 4 copies · chains A, B, C, D

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

Pockets

15 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1027	0.85	0.86	109	empty
2	1144	0.84	0.84	109	empty
3	896	0.75	0.79	99	ATP
4	544	0.67	0.78	69	ATP
5	347	0.66	0.81	40	ATP

Interfaces

2 interfaces between chains.

A–B · 1782 Å² buried · 18 hydrogen bonds · protein-protein
C–D · 1781 Å² buried · 18 hydrogen bonds · protein-protein

Compared structures

1Q12 · Crystal Structure of the ATP-bound E. coli MalK · the same entry in another collection · chain D against D, TM-score 1.00
P68187 · AlphaFold monomer V2.0 prediction for MALTOSE/MALTODEXTRIN import ATP-binding protein… · a predicted model of the same protein · chain A against A, TM-score 0.98

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 P68187
Elsewhere: RCSB PDB 1Q12 · PDBe 1Q12 · UniProt P68187

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