MolNFT v1 · #183492 · protein
Re-refinement of mapkap kinase-2/INHIBITOR complex 3FYJ
7NRY · MAP kinase-activated protein kinase 2: “Re-refinement of mapkap kinase-2/INHIBITOR complex 3FYJ”. X-ray diffraction, 2 ligands (B97, CL), 4 pockets (best druggability 0.66). MolNFT v1 #183492 on GenesisL1: 3D structure, binding…
- PDB
- 7NRY
- Type
- protein
- Length
- 283 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- MAP kinase-activated protein kinase 2
- EC
- 2.7.11.1
- UniProt
- P49137
- Ligands
- B97, CL
- Pockets
- 4 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| X | MAP kinase-activated protein kinase 2 (EC 2.7.11.1) | protein | 283 | 40% helix, 21% strand | P49137 |
Ligands and binding sites
- B97 · (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one · ligand · chains X
- CL · Chloride ion · ion · chains X
- MLA · Malonic acid · additive · chains X
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 209 | 0.66 | 0.84 | 31 | B97, CL |
| 2 | 90 | 0.39 | 0.77 | 14 | empty |
| 3 | 59 | 0.33 | 0.77 | 19 | empty |
| 4 | 54 | 0.27 | 0.73 | 11 | empty |
Compared structures
- 7NRY · Re-refinement of MAPKAP kinase-2/inhibitor complex 3fyj · the same entry in another collection · chain X against X, 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 P49137
- Elsewhere: RCSB PDB 7NRY · PDBe 7NRY · UniProt P49137
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