MolNFT v1 · #92854 · protein
Crystal structure of inhibitory protein SOCS3 in complex with JAK2 kinase domain and fragment of GP130 intracellular domain
4GL9 · Tyrosine-protein kinase: “Crystal structure of inhibitory protein SOCS3 in complex with JAK2 kinase domain and fragment of GP130…”. X-ray diffraction, 2 ligands (IZA, PO4), 15 pockets (best druggability 0.81). MolNFT v1 #92854 on…
- PDB
- 4GL9
- Type
- protein
- Length
- 1,667 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine-protein kinase; Interleukin-6 receptor subunit beta; Suppressor of cytokine…
- EC
- 2.7.10.2
- UniProt
- G5E852, Q00560, O35718
- Ligands
- IZA, PO4
- Pockets
- 15 · best druggability 0.81
Structure
x-ray diffraction · 7 distinct chains · 33% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, D | Tyrosine-protein kinase (EC 2.7.10.2) | protein | 284 | 39% helix, 20% strand | G5E852 |
| B | Tyrosine-protein kinase (EC 2.7.10.2) | protein | 282 | 39% helix, 21% strand | G5E852 |
| I, K, L | Interleukin-6 receptor subunit beta | protein | 8 | 0% helix, 38% strand | Q00560 |
| J | Interleukin-6 receptor subunit beta | protein | 9 | 0% helix, 33% strand | Q00560 |
| E | Suppressor of cytokine signaling 3,SUPPRESSOR of cytokine signaling 3,SUPPRESSOR of cytokine signaling 3,SUPPRESSOR of cytokine signaling 3 | protein | 124 | 26% helix, 29% strand | O35718 |
| F | Suppressor of cytokine signaling 3,SUPPRESSOR of cytokine signaling 3,SUPPRESSOR of cytokine signaling 3,SUPPRESSOR of cytokine signaling 3 | protein | 126 | 25% helix, 29% strand | O35718 |
| G, H | Suppressor of cytokine signaling 3,SUPPRESSOR of cytokine signaling 3,SUPPRESSOR of cytokine signaling 3,SUPPRESSOR of cytokine signaling 3 | protein | 125 | 26% helix, 29% strand | O35718 |
Ligands and binding sites
- IZA · 2-tert-butyl-9-fluoro-3,6-dihydro-7H-benz[h]-imidaz[4,5-f]isoquinoline-7-one · ligand · 4 copies · chains A, B, C, D
- PO4 · Phosphate ion · ion · chains B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 988 | 0.81 | 0.82 | 96 | PO4, IZA |
| 2 | 453 | 0.78 | 0.86 | 41 | empty |
| 3 | 445 | 0.76 | 0.85 | 48 | IZA |
| 4 | 603 | 0.73 | 0.80 | 68 | IZA |
| 5 | 464 | 0.70 | 0.80 | 57 | IZA |
Interfaces
17 interfaces between chains.
- A–E · 1026 Ų buried · 18 hydrogen bonds · protein-protein
- B–H · 1022 Ų buried · 16 hydrogen bonds · protein-protein
- C–G · 1021 Ų buried · 18 hydrogen bonds · protein-protein
- D–F · 1021 Ų buried · 17 hydrogen bonds · protein-protein
- J–F · 854 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 modified (phosphorylation).
Compared structures
- 4GL9 · Crystal structure of inhibitory protein SOCS3 in complex with JAK2 kinase domain and… · the same entry in another collection · chain H against H, 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 G5E852
- Every structure of UniProt Q00560
- Every structure of UniProt O35718
- Elsewhere: RCSB PDB 4GL9 · PDBe 4GL9 · UniProt G5E852 · UniProt Q00560 · UniProt O35718
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