MolNFT v1 · #37071 · protein
Conserved dimerization of the IB1 src-homology 3 domain
2FPE · C-jun-amino-terminal kinase interacting protein 1: “Conserved dimerization of the IB1 src-homology 3 domain”. X-ray diffraction, 2 ligands (SO2, SO4), 2 pockets (best druggability 0.58). MolNFT v1 #37071 on GenesisL1: 3D structure…
- PDB
- 2FPE
- Type
- protein
- Length
- 483 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- C-jun-amino-terminal kinase interacting protein 1
- UniProt
- Q9R237
- Ligands
- SO2, SO4
- Pockets
- 2 · best druggability 0.58
Structure
x-ray diffraction · 6 distinct chains · 5% helix, 45% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | C-jun-amino-terminal kinase interacting protein 1 | protein | 62 | 5% helix, 44% strand | Q9R237 |
| C | C-jun-amino-terminal kinase interacting protein 1 | protein | 61 | 5% helix, 46% strand | Q9R237 |
| D | C-jun-amino-terminal kinase interacting protein 1 | protein | 60 | 5% helix, 45% strand | Q9R237 |
| E | C-jun-amino-terminal kinase interacting protein 1 | protein | 58 | 5% helix, 47% strand | Q9R237 |
| F | C-jun-amino-terminal kinase interacting protein 1 | protein | 60 | 5% helix, 45% strand | Q9R237 |
| G, H | C-jun-amino-terminal kinase interacting protein 1 | protein | 60 | 5% helix, 45% strand | Q9R237 |
Ligands and binding sites
- SO2 · Sulfur dioxide · ligand · chains E, F
- SO4 · Sulfate ion · ion · 7 copies · chains A, F, B, C, H, E
- P6G · Hexaethylene glycol · additive · 3 copies · chains A, B, E, F, C, D, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 389 | 0.58 | 0.75 | 47 | P6G |
| 2 | 387 | 0.58 | 0.75 | 45 | P6G |
Interfaces
12 interfaces between chains.
- E–F · 892 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 892 Ų buried · 19 hydrogen bonds · protein-protein
- G–H · 885 Ų buried · 16 hydrogen bonds · protein-protein
- C–D · 883 Ų buried · 18 hydrogen bonds · protein-protein
- D–G · 373 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 modified (engineered).
Compared structures
- 2FPE · Conserved dimerization of the ib1 src-homology 3 domain · the same entry in another collection · chain H against H, TM-score 1.00
- Q9R237 · AlphaFold monomer V2.0 prediction for C-jun-amino-terminal kinase- interacting protein 1… · a predicted model of the same protein · chain E against A, TM-score 0.98
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 Q9R237
- Elsewhere: RCSB PDB 2FPE · PDBe 2FPE · UniProt Q9R237
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