MolNFT v1 · #143031 · protein
Crystal structure of escherichia COLI hppk in complex with bisubstrate analogue inhibitor hp-72
6AN6 · 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine…: “Crystal structure of escherichia COLI hppk in complex with bisubstrate analogue inhibitor hp-72”. X-ray diffraction, 1 ligand (J1I), 6 pockets (best druggability 0.58). MolNFT v1…
- PDB
- 6AN6
- Type
- protein
- Length
- 316 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase
- EC
- 2.7.6.3
- UniProt
- P26281
- Ligands
- J1I
- Pockets
- 6 · best druggability 0.58
Structure
x-ray diffraction · 1 distinct chain · 30% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (EC 2.7.6.3) | protein | 158 | 30% helix, 28% strand | P26281 |
Ligands and binding sites
- J1I · 5'-S-{2-[{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl) amino]ethyl}(phosphonomethyl)amino]ethyl}-5'-thioadenosine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 400 | 0.58 | 0.75 | 46 | empty |
| 2 | 63 | 0.40 | 0.80 | 16 | empty |
| 3 | 69 | 0.39 | 0.79 | 15 | J1I |
| 4 | 64 | 0.32 | 0.76 | 15 | empty |
| 5 | 52 | 0.30 | 0.75 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 87 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6AN6 · Crystal structure of Escherichia coli HPPK in complex with bisubstrate analogue inhibitor… · 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 P26281
- Elsewhere: RCSB PDB 6AN6 · PDBe 6AN6 · UniProt P26281
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