MolNFT v1 · #152222 · protein
The structure of MKK7 in complex with the covalent 4-amino- pyrazolopyrimidine 3A
6IB0 · Dual specificity mitogen-activated protein kinase kinase 7: “The structure of MKK7 in complex with the covalent 4-amino- pyrazolopyrimidine 3A”. X-ray diffraction, 1 ligand (H8Z), 3 pockets (best druggability 0.74). MolNFT v1…
- PDB
- 6IB0
- Type
- protein
- Length
- 290 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dual specificity mitogen-activated protein kinase kinase 7
- EC
- 2.7.12.2
- UniProt
- O14733
- Ligands
- H8Z
- Pockets
- 3 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dual specificity mitogen-activated protein kinase kinase 7 (EC 2.7.12.2) | protein | 290 | 40% helix, 16% strand | O14733 |
Ligands and binding sites
- H8Z · 1-[(3~{R})-3-(4-azanyl-3-ethynyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]prop-2-en-1-one · ligand · chains A
- PG4 · Tetraethylene glycol · additive · 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 | 355 | 0.74 | 0.85 | 38 | H8Z |
| 2 | 99 | 0.40 | 0.76 | 22 | empty |
| 3 | 56 | 0.28 | 0.74 | 13 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 6IB0 · The structure of MKK7 in complex with the covalent 4-amino-pyrazolopyrimidine 3a · the same entry in another collection · chain A against A, TM-score 1.00
- O14733 · AlphaFold monomer V2.0 prediction for dual specificity mitogen- activated protein kinase… · a predicted model of the same protein · chain A against A, TM-score 0.90
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 O14733
- Elsewhere: RCSB PDB 6IB0 · PDBe 6IB0 · UniProt O14733
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