MolNFT v1 · #114503 · protein
Crystal structure of trypanosoma cruzi glucokinase in complex with inhibitor hpop-glcn
5BRF · Glucokinase 1, putative: “Crystal structure of trypanosoma cruzi glucokinase in complex with inhibitor hpop-glcn”. X-ray diffraction, 1 ligand (4V5), 7 pockets (best druggability 0.72). MolNFT v1 #114503 on GenesisL1: 3D structure…
- PDB
- 5BRF
- Type
- protein
- Length
- 728 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glucokinase 1, putative
- EC
- 2.7.1.2
- UniProt
- Q4E4E1
- Ligands
- 4V5
- Pockets
- 7 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Glucokinase 1, putative (EC 2.7.1.2) | protein | 364 | 43% helix, 24% strand | Q4E4E1 |
Ligands and binding sites
- 4V5 · 2-deoxy-2-{[3-(4-hydroxyphenyl)propanoyl]amino}-alpha-D-glucopyranose · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 594 | 0.72 | 0.80 | 64 | 4V5 |
| 2 | 608 | 0.71 | 0.79 | 64 | 4V5 |
| 3 | 296 | 0.65 | 0.81 | 63 | empty |
| 4 | 153 | 0.58 | 0.83 | 34 | empty |
| 5 | 61 | 0.44 | 0.83 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 2022 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 5BRF · Crystal structure of Trypanosoma cruzi glucokinase in complex with inhibitor HPOP-GlcN · the same entry in another collection · 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 Q4E4E1
- Elsewhere: RCSB PDB 5BRF · PDBe 5BRF · UniProt Q4E4E1
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