MolNFT v1 · #67511 · protein
Crystal structure of the GRB2 SH2 domain in complex with a cyclopropyl-constrained ac-ptyr-ile-asn-NH2 tripeptide mimic
3IMJ · Growth factor receptor-bound protein 2: “Crystal structure of the GRB2 SH2 domain in complex with a cyclopropyl-constrained ac-ptyr-ile-asn-NH2…”. X-ray diffraction, 1 ligand (AYI), 1 pocket (best druggability 0.39). MolNFT v1…
- PDB
- 3IMJ
- Type
- protein
- Length
- 201 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Growth factor receptor-bound protein 2
- UniProt
- P62993
- Ligands
- AYI
- Pockets
- 1 · best druggability 0.39
Structure
x-ray diffraction · 2 distinct chains · 16% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Growth factor receptor-bound protein 2 | protein | 101 | 16% helix, 27% strand | P62993 |
| B | Growth factor receptor-bound protein 2 | protein | 100 | 16% helix, 27% strand | P62993 |
Ligands and binding sites
- AYI · (1R,2S,3R,1S',1S")Phosphoric acid mono(4-{2-[1-(1,2-dicarbamoylethylcarbamoyl)-3-carbamoylpropylcarbamoyl]-3-methylcarbamoylcyclopropyl}phenyl) ester · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 121 | 0.39 | 0.74 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1090 Ų buried · 21 hydrogen bonds · protein-protein
Compared structures
- 3IMJ · Crystal Structure of the Grb2 SH2 Domain in Complex with a Cyclopropyl-constrained… · the same entry in another collection · chain B against B, TM-score 1.00
- P62993 · AlphaFold monomer V2.0 prediction for growth factor receptor-bound protein 2 (P62993) · a predicted model of the same protein · chain B against A, TM-score 0.96
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 P62993
- Elsewhere: RCSB PDB 3IMJ · PDBe 3IMJ · UniProt P62993
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.