MolNFT v1 · #108885 · protein
Crystal structure of mtb pepck in complex with non-hydrolyzable analog of GTP
4WL8 · Phosphoenolpyruvate carboxykinase [GTP]: “Crystal structure of mtb pepck in complex with non-hydrolyzable analog of GTP”. X-ray diffraction, 2 ligands (GNP, MN), 5 pockets (best druggability 0.77). MolNFT v1 #108885 on GenesisL1: 3D…
- PDB
- 4WL8
- Type
- protein
- Length
- 599 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphoenolpyruvate carboxykinase [GTP]
- EC
- 4.1.1.32
- UniProt
- A5TYT6
- Ligands
- GNP, MN
- Pockets
- 5 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphoenolpyruvate carboxykinase [GTP] (EC 4.1.1.32) | protein | 599 | 33% helix, 22% strand | A5TYT6 |
Ligands and binding sites
- GNP · Phosphoaminophosphonic acid-guanylate ester · ligand · chains A
- MN · Manganese (II) ion · metal · chains A
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 711 | 0.77 | 0.82 | 72 | GNP, GOL, MN |
| 2 | 108 | 0.66 | 0.90 | 20 | empty |
| 3 | 166 | 0.58 | 0.82 | 23 | empty |
| 4 | 57 | 0.30 | 0.75 | 17 | empty |
| 5 | 50 | 0.27 | 0.75 | 12 | empty |
Compared structures
- 4WL8 · Crystal Structure of Mtb PEPCK in complex with non-hydrolyzable analog of GTP · the same entry in another collection · chain A against A, TM-score 1.00
- A5TYT6 · AlphaFold monomer V2.0 prediction for phosphoenolpyruvate carboxykinase [GTP] (A5TYT6) · a predicted model of the same protein · chain A 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 A5TYT6
- Elsewhere: RCSB PDB 4WL8 · PDBe 4WL8 · UniProt A5TYT6
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