Research workbench
Crystal structure of the suca domain of mycobacterium smegmatis alpha-ketoglutarate decarboxylase (triclinic form)
Analyse Crystal structure of the suca domain of mycobacterium smegmatis… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2YIC
- Type
- protein
- Length
- 3,239 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2-oxoglutarate decarboxylase
- EC
- 4.1.1.71
- UniProt
- A0R2B1
- Ligands
- TPP, MG, CA
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 4 distinct chains · 45% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 2-oxoglutarate decarboxylase (EC 4.1.1.71) | protein | 814 | 45% helix, 14% strand | A0R2B1 |
| B | 2-oxoglutarate decarboxylase (EC 4.1.1.71) | protein | 810 | 45% helix, 15% strand | A0R2B1 |
| C | 2-oxoglutarate decarboxylase (EC 4.1.1.71) | protein | 806 | 46% helix, 15% strand | A0R2B1 |
| D | 2-oxoglutarate decarboxylase (EC 4.1.1.71) | protein | 809 | 45% helix, 15% strand | A0R2B1 |
Ligands and binding sites
- TPP · Thiamine diphosphate · ligand · 4 copies · chains A, B, C, D
- MG · Magnesium ion · metal · 4 copies · chains A, B, C, D
- CA · Calcium ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 17 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1145 | 0.87 | 0.88 | 164 | TPP, MG |
| 2 | 1121 | 0.87 | 0.88 | 149 | TPP, MG |
| 3 | 1104 | 0.81 | 0.82 | 109 | empty |
| 4 | 628 | 0.73 | 0.79 | 55 | empty |
| 5 | 546 | 0.71 | 0.80 | 59 | empty |
Interfaces
3 interfaces between chains.
- A–B · 4597 Ų buried · 85 hydrogen bonds · protein-protein
- C–D · 4498 Ų buried · 82 hydrogen bonds · protein-protein
- A–C · 809 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 2YIC · Crystal structure of the SucA domain of Mycobacterium smegmatis alpha- ketoglutarate… · the same entry in another collection · chain D against D, TM-score 1.00
- A0R2B1 · AlphaFold monomer V2.0 prediction for multifunctional 2-oxoglutarate metabolism enzyme… · a predicted model of the same protein · chain B 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 A0R2B1
- Elsewhere: RCSB PDB 2YIC · PDBe 2YIC · UniProt A0R2B1
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