MolNFT v1 · #53965 · protein
Inositol 1,3,4,5,6-pentakisphosphate 2-kinase from a. thaliana in complex with AMP pnp and IP5
2XAN · Inositol-pentakisphosphate 2-kinase: “Inositol 1,3,4,5,6-pentakisphosphate 2-kinase from a. thaliana in complex with AMP pnp and IP5”. X-ray diffraction, 4 ligands (5MY, ANP, ZN), 7 pockets (best druggability 0.85). MolNFT v1 #53965…
- PDB
- 2XAN
- Type
- protein
- Length
- 831 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Inositol-pentakisphosphate 2-kinase
- EC
- 2.7.1.158
- UniProt
- Q93YN9
- Ligands
- 5MY, ANP, ZN, MG
- Pockets
- 7 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Inositol-pentakisphosphate 2-kinase (EC 2.7.1.158) | protein | 414 | 43% helix, 18% strand | Q93YN9 |
| B | Inositol-pentakisphosphate 2-kinase (EC 2.7.1.158) | protein | 417 | 46% helix, 18% strand | Q93YN9 |
Ligands and binding sites
- 5MY · Myo-inositol-(1,3,4,5,6)-pentakisphosphate · ligand · 2 copies · chains A, B
- ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- MG · Magnesium ion · metal · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1056 | 0.85 | 0.86 | 113 | 5MY, ANP, MG |
| 2 | 1199 | 0.84 | 0.85 | 115 | 5MY, ANP, MG |
| 3 | 210 | 0.62 | 0.82 | 23 | empty |
| 4 | 156 | 0.42 | 0.75 | 24 | empty |
| 5 | 114 | 0.42 | 0.76 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 1182 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 2XAN · inositol 1,3,4,5,6-pentakisphosphate 2-kinase from A. thaliana in complex with AMP PNP… · the same entry in another collection · chain A against A, TM-score 1.00
- Q93YN9 · AlphaFold monomer V2.0 prediction for inositol-pentakisphosphate 2-kinase (Q93YN9) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 Q93YN9
- Elsewhere: RCSB PDB 2XAN · PDBe 2XAN · UniProt Q93YN9
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