MolNFT v1 · #156700 · protein
L. pneumophila effector kinase LEGK7 (AMP-pnp bound) in complex with human MOB1A
6MCP: “L. pneumophila effector kinase LEGK7 (AMP-pnp bound) in complex with human MOB1A”. X-ray diffraction, 3 ligands (ANP, ZN, MN), 20 pockets (best druggability 0.83). MolNFT v1 #156700 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6MCP
- Type
- protein
- Length
- 1,391 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- LEGK7; Mob kinase activator 1A
- EC
- 2.7.11.1
- UniProt
- Q5ZU83, Q9H8S9
- Ligands
- ANP, ZN, MN
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · 4 distinct chains · 54% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | LEGK7 (EC 2.7.11.1) | protein | 520 | 53% helix, 9% strand | Q5ZU83 |
| B | Mob kinase activator 1A | protein | 183 | 58% helix, 3% strand | Q9H8S9 |
| C | LEGK7 (EC 2.7.11.1) | protein | 507 | 54% helix, 10% strand | Q5ZU83 |
| D | Mob kinase activator 1A | protein | 181 | 57% helix, 2% strand | Q9H8S9 |
Ligands and binding sites
- ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · chains A, C
- ZN · Zinc ion · metal · 2 copies · chains B, D
- MN · Manganese (II) ion · metal · chains C
- PEG · Di(hydroxyethyl)ether · additive · 18 copies · chains A, B, C, D
- P6G · Hexaethylene glycol · additive · 4 copies · chains A, C, B, D
- PG4 · Tetraethylene glycol · additive · 3 copies · chains A, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 15 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 918 | 0.83 | 0.84 | 75 | PEG |
| 2 | 388 | 0.80 | 0.89 | 57 | P6G, PEG |
| 3 | 579 | 0.78 | 0.84 | 68 | P6G |
| 4 | 87 | 0.76 | 0.98 | 24 | empty |
| 5 | 96 | 0.74 | 0.95 | 23 | empty |
Interfaces
3 interfaces between chains.
- C–D · 1590 Ų buried · 25 hydrogen bonds · protein-protein
- A–B · 1563 Ų buried · 29 hydrogen bonds · protein-protein
- A–C · 1264 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 6MCP · L. pneumophila effector kinase LegK7 (AMP-PNP bound) in complex with human MOB1A · the same entry in another collection · chain A against A, TM-score 1.00
- Q9H8S9 · AlphaFold monomer V2.0 prediction for mob kinase activator 1A (Q9H8S9) · a predicted model of the same protein · chain D against A, TM-score 0.94
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 Q5ZU83
- Every structure of UniProt Q9H8S9
- Elsewhere: RCSB PDB 6MCP · PDBe 6MCP · UniProt Q5ZU83 · UniProt Q9H8S9
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