MolNFT v1 · #96939 · protein
Crystal structure of KAI2 in complex with 3-methyl-2H-FURO[2,3- C]PYRAN-2-one
4JYM · Hydrolase, ALPHA/BETA fold family protein: “Crystal structure of KAI2 in complex with 3-methyl-2H-FURO[2,3- C]PYRAN-2-one”. X-ray diffraction, 1 ligand (KKN), 4 pockets (best druggability 0.66). MolNFT v1 #96939 on GenesisL1: 3D…
- PDB
- 4JYM
- Type
- protein
- Length
- 534 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hydrolase, ALPHA/BETA fold family protein
- UniProt
- Q9SZU7
- Ligands
- KKN
- Pockets
- 4 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Hydrolase, ALPHA/BETA fold family protein | protein | 267 | 48% helix, 17% strand | Q9SZU7 |
Ligands and binding sites
- KKN · 3-methyl-2H-furo[2,3-c]pyran-2-one · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 107 | 0.66 | 0.89 | 23 | KKN |
| 2 | 585 | 0.66 | 0.76 | 64 | empty |
| 3 | 93 | 0.61 | 0.87 | 23 | KKN |
| 4 | 126 | 0.37 | 0.73 | 26 | empty |
Interfaces
1 interface between chains.
- A–B · 318 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 4JYM · crystal Structure of KAI2 in complex with 3-methyl-2H-furo[2,3-c]pyran-2-one · the same entry in another collection · chain B against B, TM-score 1.00
- Q9SZU7 · AlphaFold monomer V2.0 prediction for probable esterase KAI2 (Q9SZU7) · a predicted model of the same protein · chain A 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 Q9SZU7
- Elsewhere: RCSB PDB 4JYM · PDBe 4JYM · UniProt Q9SZU7
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