MolNFT v1 · #101820 · protein
Crystal structure of human PGK1 3PG and TERAZOSIN(TZN) ternary complex
4O33 · Phosphoglycerate kinase 1: “Crystal structure of human PGK1 3PG and TERAZOSIN(TZN) ternary complex”. X-ray diffraction, 2 ligands (TZN, 3PG), 3 pockets (best druggability 0.52). MolNFT v1 #101820 on GenesisL1: 3D structure, binding…
- PDB
- 4O33
- Type
- protein
- Length
- 417 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphoglycerate kinase 1
- EC
- 2.7.2.3
- UniProt
- P00558
- Ligands
- TZN, 3PG
- Pockets
- 3 · best druggability 0.52
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphoglycerate kinase 1 (EC 2.7.2.3) | protein | 417 | 40% helix, 18% strand | P00558 |
Ligands and binding sites
- TZN · [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl][(2R)-tetrahydrofuran-2-yl]methanone · ligand · chains A
- 3PG · 3-phosphoglyceric acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 233 | 0.52 | 0.77 | 43 | 3PG |
| 2 | 110 | 0.49 | 0.80 | 27 | TZN |
| 3 | 76 | 0.33 | 0.75 | 15 | empty |
Compared structures
- 4O33 · Crystal Structure of human PGK1 3PG and terazosin(TZN) ternary complex · the same entry in another collection · chain A against A, TM-score 1.00
- P00558 · AlphaFold monomer V2.0 prediction for phosphoglycerate kinase 1 (P00558) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 P00558
- Elsewhere: RCSB PDB 4O33 · PDBe 4O33 · UniProt P00558
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