Research workbench
Structure of nvp-AEW541 in complex with igf-1R kinase
Analyse Structure of nvp-AEW541 in complex with igf-1R kinase in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5HZN
- Type
- protein
- Length
- 2,383 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Insulin-like growth factor 1 receptor
- EC
- 2.7.10.1
- UniProt
- P08069
- Ligands
- 66A, SO4
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 3 distinct chains · 37% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, E, F, G | Insulin-like growth factor 1 receptor (EC 2.7.10.1) | protein | 296 | 37% helix, 16% strand | P08069 |
| D | Insulin-like growth factor 1 receptor (EC 2.7.10.1) | protein | 304 | 37% helix, 17% strand | P08069 |
| H | Insulin-like growth factor 1 receptor (EC 2.7.10.1) | protein | 303 | 37% helix, 17% strand | P08069 |
Ligands and binding sites
- 66A · 7-[cis-3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(benzyloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine · ligand · 8 copies · chains A, D, B, C, E, H, F, G
- SO4 · Sulfate ion · ion · 4 copies · chains A, B, C, D, E, F, G, H
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 8 copies · chains A, D, B, C, E, H, F, G
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 18 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 926 | 0.85 | 0.86 | 90 | 66A |
| 2 | 1096 | 0.84 | 0.85 | 105 | 66A, SO4, MES |
| 3 | 615 | 0.82 | 0.87 | 65 | 66A |
| 4 | 671 | 0.82 | 0.86 | 60 | 66A |
| 5 | 570 | 0.81 | 0.86 | 65 | 66A |
Interfaces
16 interfaces between chains.
- A–B · 1321 Ų buried · 27 hydrogen bonds · protein-protein
- E–F · 1313 Ų buried · 27 hydrogen bonds · protein-protein
- G–H · 1312 Ų buried · 24 hydrogen bonds · protein-protein
- C–D · 1312 Ų buried · 24 hydrogen bonds · protein-protein
- B–C · 1308 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 5HZN · Structure of NVP-AEW541 in complex with IGF-1R kinase · the same entry in another collection · chain A against A, TM-score 1.00
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 P08069
- Elsewhere: RCSB PDB 5HZN · PDBe 5HZN · UniProt P08069
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