MolNFT v1 · #125106 · protein
MARK2 complex with 7-[(1S)-1-(4-FLUOROPHENYL)ETHYL]-5,5-dimethyl-2-(3- PYRIDYLAMINO)PYRROLO[2,3-D]PYRIMIDIN-6-one
5KZ7 · SERINE/THREONINE-protein kinase MARK2: “MARK2 complex with 7-[(1S)-1-(4-FLUOROPHENYL)ETHYL]-5,5-dimethyl-2-(3…”. X-ray diffraction, 1 ligand (6Z2), 6 pockets (best druggability 0.68). MolNFT v1 #125106 on GenesisL1: 3D structure…
- PDB
- 5KZ7
- Type
- protein
- Length
- 592 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase MARK2
- EC
- 2.7.11.1, 2.7.11.26
- UniProt
- Q7KZI7
- Ligands
- 6Z2
- Pockets
- 6 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | SERINE/THREONINE-protein kinase MARK2 (EC 2.7.11.1, 2.7.11.26) | protein | 296 | 40% helix, 15% strand | Q7KZI7 |
Ligands and binding sites
- 6Z2 · 7-[(1~{S})-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 693 | 0.68 | 0.76 | 67 | 6Z2 |
| 2 | 562 | 0.64 | 0.75 | 53 | 6Z2 |
| 3 | 217 | 0.53 | 0.77 | 27 | empty |
| 4 | 85 | 0.51 | 0.83 | 20 | empty |
| 5 | 189 | 0.49 | 0.76 | 29 | empty |
Interfaces
1 interface between chains.
- A–B · 898 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 5KZ7 · Mark2 complex with 7-[(1S)-1-(4-fluorophenyl)ethyl]-5,5-dimethyl-2-(3-pyridylamino)pyrrolo… · the same entry in another collection · chain A against A, TM-score 1.00
- Q7KZI7 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase MARK2 (Q7KZI7) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 Q7KZI7
- Elsewhere: RCSB PDB 5KZ7 · PDBe 5KZ7 · UniProt Q7KZI7
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