MolNFT v1 · #188862 · protein
Cocrystal structure of human camkii-alpha (CAMK2A)KINASE domain and TIAM1 in complex with ATP
7UIR · CALCIUM/CALMODULIN-dependent protein kinase type II subunit…: “Cocrystal structure of human camkii-alpha (CAMK2A)KINASE domain and TIAM1 in complex with ATP”. X-ray diffraction, 2 ligands (ATP, MG), 5 pockets (best druggability…
- PDB
- 7UIR
- Type
- protein
- Length
- 564 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- CALCIUM/CALMODULIN-dependent protein kinase type II subunit alpha; T-lymphoma invasion…
- EC
- 2.7.11.17
- UniProt
- Q9UQM7, Q60610
- Ligands
- ATP, MG
- Pockets
- 5 · best druggability 0.71
Structure
x-ray diffraction · 4 distinct chains · 35% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | CALCIUM/CALMODULIN-dependent protein kinase type II subunit alpha (EC 2.7.11.17) | protein | 268 | 35% helix, 19% strand | Q9UQM7 |
| B | CALCIUM/CALMODULIN-dependent protein kinase type II subunit alpha (EC 2.7.11.17) | protein | 261 | 35% helix, 20% strand | Q9UQM7 |
| C | T-lymphoma invasion and metastasis-inducing protein 1 | protein | 19 | 37% helix, 5% strand | Q60610 |
| D | T-lymphoma invasion and metastasis-inducing protein 1 | protein | 16 | 44% helix, 0% strand | Q60610 |
Ligands and binding sites
- ATP · Adenosine-5'-triphosphate · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 564 | 0.71 | 0.79 | 48 | ATP, MG |
| 2 | 561 | 0.71 | 0.79 | 50 | ATP, MG |
| 3 | 288 | 0.55 | 0.76 | 31 | empty |
| 4 | 65 | 0.33 | 0.76 | 18 | empty |
| 5 | 50 | 0.31 | 0.77 | 19 | empty |
Interfaces
6 interfaces between chains.
- A–C · 901 Ų buried · 10 hydrogen bonds · protein-protein
- B–D · 871 Ų buried · 11 hydrogen bonds · protein-protein
- B–C · 329 Ų buried · 5 hydrogen bonds · protein-protein
- A–B · 283 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 40 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 7UIR · Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and Tiam1 in complex with… · the same entry in another collection · chain D against D, TM-score 1.00
- Q9UQM7 · AlphaFold monomer V2.0 prediction for CALCIUM/CALMODULIN-dependent protein kinase type II… · a predicted model of the same protein · chain B against A, TM-score 0.97
- Q60610 · AlphaFold monomer V2.0 prediction for T-lymphoma invasion and metastasis-inducing protein… · a predicted model of the same protein · chain D against A, TM-score 0.35
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 Q9UQM7
- Every structure of UniProt Q60610
- Elsewhere: RCSB PDB 7UIR · PDBe 7UIR · UniProt Q9UQM7 · UniProt Q60610
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