MolNFT v1 · #114018 · protein
Crystal structure of glycerol kinase from trypanosoma brucei gambiense complexed with 4NP
5AZI: “Crystal structure of glycerol kinase from trypanosoma brucei gambiense complexed with 4NP”. X-ray diffraction, 1 ligand (4NP), 14 pockets (best druggability 0.74). MolNFT v1 #114018 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5AZI
- Type
- protein
- Length
- 2,052 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glycerol kinase
- EC
- 2.7.1.30
- UniProt
- D3KVM3
- Ligands
- 4NP
- Pockets
- 14 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Glycerol kinase (EC 2.7.1.30) | protein | 513 | 37% helix, 24% strand | D3KVM3 |
Ligands and binding sites
- 4NP · 4-nitrophenyl phosphate · ligand · 2 copies · chains A, C
- GOL · Glycerol · additive · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 731 | 0.74 | 0.79 | 82 | GOL |
| 2 | 717 | 0.74 | 0.79 | 73 | GOL |
| 3 | 705 | 0.71 | 0.78 | 70 | 4NP, GOL |
| 4 | 735 | 0.70 | 0.77 | 64 | 4NP, GOL |
| 5 | 116 | 0.64 | 0.88 | 19 | empty |
Interfaces
3 interfaces between chains.
- C–D · 1378 Ų buried · 28 hydrogen bonds · protein-protein
- A–B · 1364 Ų buried · 31 hydrogen bonds · protein-protein
- A–C · 411 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
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 D3KVM3
- Elsewhere: RCSB PDB 5AZI · PDBe 5AZI · UniProt D3KVM3
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