MolNFT v1 · #184762 · protein
The MARK3 kinase domain bound to aa-cs-1-008
7P1L · MAP/MICROTUBULE affinity-regulating kinase 3: “The MARK3 kinase domain bound to aa-cs-1-008”. X-ray diffraction, 1 ligand (V5E), 4 pockets (best druggability 0.62). MolNFT v1 #184762 on GenesisL1: 3D structure, binding sites and…
- PDB
- 7P1L
- Type
- protein
- Length
- 601 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- MAP/MICROTUBULE affinity-regulating kinase 3
- EC
- 2.7.11.1
- UniProt
- P27448
- Ligands
- V5E
- Pockets
- 4 · best druggability 0.62
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | MAP/MICROTUBULE affinity-regulating kinase 3 (EC 2.7.11.1) | protein | 301 | 44% helix, 17% strand | P27448 |
| B | MAP/MICROTUBULE affinity-regulating kinase 3 (EC 2.7.11.1) | protein | 300 | 41% helix, 16% strand | P27448 |
Ligands and binding sites
- V5E · 5-Bromo-4-N-[2-(1H-imidazol-5-yl)ethyl]-2-N-[3-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4-diamine · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 141 | 0.62 | 0.85 | 18 | V5E |
| 2 | 509 | 0.61 | 0.75 | 69 | empty |
| 3 | 144 | 0.60 | 0.84 | 21 | V5E |
| 4 | 254 | 0.50 | 0.74 | 38 | empty |
Interfaces
1 interface between chains.
- A–B · 219 Ų buried · 3 hydrogen bonds · protein-protein
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 P27448
- Elsewhere: RCSB PDB 7P1L · PDBe 7P1L · UniProt P27448
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