MolNFT v1 · #14302 · protein
Pepck complex with a GTP-competitive inhibitor
1M51 · Phosphoenolpyruvate carboxykinase, cytosolic: “Pepck complex with a GTP-competitive inhibitor”. X-ray diffraction, 2 ligands (TSX, MN), 7 pockets (best druggability 0.70). MolNFT v1 #14302 on GenesisL1: 3D structure, binding sites…
- PDB
- 1M51
- Type
- protein
- Length
- 603 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphoenolpyruvate carboxykinase, cytosolic
- EC
- 4.1.1.32
- UniProt
- P35558
- Ligands
- TSX, MN
- Pockets
- 7 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 31% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphoenolpyruvate carboxykinase, cytosolic (EC 4.1.1.32) | protein | 603 | 31% helix, 25% strand | P35558 |
Ligands and binding sites
- TSX · N-[4-(1-allyl-3-butyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylmethyl)-phenyl]-acetamide · ligand · chains A
- MN · Manganese (II) ion · metal · chains A
- EDO · 1,2-ethanediol · additive · 2 copies · chains A
- ACT · Acetate ion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 425 | 0.70 | 0.81 | 54 | MN, ACT, TSX |
| 2 | 122 | 0.52 | 0.81 | 21 | empty |
| 3 | 71 | 0.46 | 0.83 | 18 | empty |
| 4 | 127 | 0.45 | 0.77 | 26 | empty |
| 5 | 92 | 0.42 | 0.78 | 23 | empty |
Compared structures
- 1M51 · PEPCK complex with a GTP-competitive inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- P35558 · AlphaFold monomer V2.0 prediction for phosphoenolpyruvate carboxykinase, cytosolic [GTP]… · a predicted model of the same protein · chain A against A, 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 P35558
- Elsewhere: RCSB PDB 1M51 · PDBe 1M51 · UniProt P35558
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