MolNFT v1 · #186080 · protein
GCN2 (EIF2ALPHA kinase 4, E2AK4) in complex with compound 2
7QWK · Eif-2-alpha kinase GCN2: “GCN2 (EIF2ALPHA kinase 4, E2AK4) in complex with compound 2”. X-ray diffraction, 1 ligand (G41), 20 pockets (best druggability 0.79). MolNFT v1 #186080 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 7QWK
- Type
- protein
- Length
- 2,008 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Eif-2-alpha kinase GCN2
- EC
- 2.7.11.1
- UniProt
- Q9P2K8
- Ligands
- G41
- Pockets
- 20 · best druggability 0.79
Structure
x-ray diffraction · 8 distinct chains · 39% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Eif-2-alpha kinase GCN2 (EC 2.7.11.1) | protein | 245 | 39% helix, 21% strand | Q9P2K8 |
| B | Eif-2-alpha kinase GCN2 (EC 2.7.11.1) | protein | 249 | 39% helix, 20% strand | Q9P2K8 |
| C | Eif-2-alpha kinase GCN2 (EC 2.7.11.1) | protein | 249 | 38% helix, 20% strand | Q9P2K8 |
| D | Eif-2-alpha kinase GCN2 (EC 2.7.11.1) | protein | 254 | 40% helix, 19% strand | Q9P2K8 |
| E | Eif-2-alpha kinase GCN2 (EC 2.7.11.1) | protein | 241 | 40% helix, 20% strand | Q9P2K8 |
| F | Eif-2-alpha kinase GCN2 (EC 2.7.11.1) | protein | 254 | 40% helix, 20% strand | Q9P2K8 |
| G | Eif-2-alpha kinase GCN2 (EC 2.7.11.1) | protein | 257 | 37% helix, 21% strand | Q9P2K8 |
| H | Eif-2-alpha kinase GCN2 (EC 2.7.11.1) | protein | 259 | 38% helix, 22% strand | Q9P2K8 |
Ligands and binding sites
- G41 · (2~{S})-~{N}-[(1~{S})-1-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]ethyl]piperidine-2-carboxamide · ligand · 8 copies · chains A, F, B, E, C, H, D, G
- DMS · Dimethyl sulfoxide · additive · 2 copies · chains H, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 909 | 0.79 | 0.82 | 101 | DMS |
| 2 | 606 | 0.79 | 0.85 | 72 | empty |
| 3 | 169 | 0.76 | 0.92 | 31 | G41 |
| 4 | 447 | 0.75 | 0.84 | 52 | G41 |
| 5 | 249 | 0.75 | 0.88 | 38 | G41 |
Interfaces
14 interfaces between chains.
- D–H · 1151 Ų buried · 24 hydrogen bonds · protein-protein
- B–F · 1132 Ų buried · 26 hydrogen bonds · protein-protein
- B–E · 681 Ų buried · 10 hydrogen bonds · protein-protein
- C–H · 544 Ų buried · 4 hydrogen bonds · protein-protein
- A–F · 470 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
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 Q9P2K8
- Elsewhere: RCSB PDB 7QWK · PDBe 7QWK · UniProt Q9P2K8
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