MolNFT v1 · #187135 · protein
Crystal structure of the F337L mutation of trypanosoma cruzi glucokinase in complex with inhibitor cbz-glcn
7S2P · Glucokinase 1: “Crystal structure of the F337L mutation of trypanosoma cruzi glucokinase in complex with inhibitor cbz-glcn”. X-ray diffraction, 2 ligands (4UZ, SO4), 10 pockets (best druggability 0.74). MolNFT v1 #187135 on…
- PDB
- 7S2P
- Type
- protein
- Length
- 734 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glucokinase 1
- EC
- 2.7.1.2
- UniProt
- Q4E4E1
- Ligands
- 4UZ, SO4
- Pockets
- 10 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glucokinase 1 (EC 2.7.1.2) | protein | 367 | 43% helix, 24% strand | Q4E4E1 |
| B | Glucokinase 1 (EC 2.7.1.2) | protein | 367 | 44% helix, 23% strand | Q4E4E1 |
Ligands and binding sites
- 4UZ · 2-{[(benzyloxy)carbonyl]amino}-2-deoxy-beta-D-glucopyranose · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 571 | 0.74 | 0.82 | 71 | 4UZ, SO4 |
| 2 | 55 | 0.72 | 0.99 | 22 | empty |
| 3 | 561 | 0.71 | 0.80 | 60 | 4UZ |
| 4 | 198 | 0.63 | 0.83 | 33 | empty |
| 5 | 229 | 0.60 | 0.80 | 38 | empty |
Interfaces
1 interface between chains.
- A–B · 2086 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 7S2P · Crystal structure of the F337L mutation of Trypanosoma cruzi glucokinase in complex with… · 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 7S2P · PDBe 7S2P · UniProt Q4E4E1
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