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Dimeric structure of a post-hydrolysis state of the ATP-binding cassette MJ0796 bound to ADP and pi

Analyse Dimeric structure of a post-hydrolysis state of the ATP-binding cassette MJ0796… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3TIF
Type: protein
Length: 462 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Uncharacterized ABC transporter ATP-binding protein MJ0796
UniProt: Q58206
Ligands: ADP, NA, PI
Pockets: 5 · best druggability 0.66

Structure

x-ray diffraction · 2 distinct chains · 37% helix, 28% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Uncharacterized ABC transporter ATP-binding protein MJ0796	protein	230	37% helix, 28% strand	Q58206
B	Uncharacterized ABC transporter ATP-binding protein MJ0796	protein	232	37% helix, 28% strand	Q58206

Ligands and binding sites

ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B
NA · Sodium ion · metal · 2 copies · chains A, B
PI · Hydrogenphosphate ion · ion · 2 copies · chains A, B
IPA · Isopropyl alcohol · additive · 3 copies · chains A, B

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

Pockets

5 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	262	0.66	0.83	33	IPA
2	406	0.64	0.78	48	ADP, PI, NA
3	376	0.64	0.79	47	IPA, ADP, PI, NA
4	207	0.60	0.81	21	empty
5	195	0.58	0.80	19	empty

Interfaces

1 interface between chains.

A–B · 981 Å² buried · 8 hydrogen bonds · protein-protein

Compared structures

3TIF · Dimeric structure of a post-hydrolysis state of the ATP-binding cassette MJ0796 bound to… · the same entry in another collection · chain A against A, TM-score 1.00
Q58206 · AlphaFold monomer V2.0 prediction for uncharacterized ABC transporter ATP-binding protein… · a predicted model of the same protein · chain A against A, TM-score 0.92

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 Q58206
Elsewhere: RCSB PDB 3TIF · PDBe 3TIF · UniProt Q58206

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