MolNFT v1 · #76999 · protein
MK3 kinase bound to compound 5B
3R1N · MAP kinase-activated protein kinase 3: “MK3 kinase bound to compound 5B”. X-ray diffraction, 1 ligand (05B), 3 pockets (best druggability 0.58). MolNFT v1 #76999 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3R1N
- Type
- protein
- Length
- 274 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- MAP kinase-activated protein kinase 3
- EC
- 2.7.11.1
- UniProt
- Q16644
- Ligands
- 05B
- Pockets
- 3 · best druggability 0.58
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | MAP kinase-activated protein kinase 3 (EC 2.7.11.1) | protein | 274 | 41% helix, 22% strand | Q16644 |
Ligands and binding sites
- 05B · 2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 171 | 0.58 | 0.81 | 30 | 05B |
| 2 | 56 | 0.35 | 0.78 | 15 | empty |
| 3 | 68 | 0.29 | 0.73 | 12 | empty |
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 Q16644
- Elsewhere: RCSB PDB 3R1N · PDBe 3R1N · UniProt Q16644
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