MolNFT v1 · #115268 · protein
Crystal structure of CDK8:CYCLIN C complex with compound 22
5CEI · Cyclin-dependent kinase 8: “Crystal structure of CDK8:CYCLIN C complex with compound 22”. X-ray diffraction, 1 ligand (50R), 12 pockets (best druggability 0.72). MolNFT v1 #115268 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5CEI
- Type
- protein
- Length
- 613 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cyclin-dependent kinase 8; Cyclin-C
- EC
- 2.7.11.22, 2.7.11.23
- UniProt
- P49336, P24863
- Ligands
- 50R
- Pockets
- 12 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 52% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cyclin-dependent kinase 8 (EC 2.7.11.22, 2.7.11.23) | protein | 345 | 39% helix, 13% strand | P49336 |
| B | Cyclin-C | protein | 268 | 68% helix, 0% strand | P24863 |
Ligands and binding sites
- 50R · 4-(4-iodophenoxy)-N-methylthieno[2,3-c]pyridine-2-carboxamide · ligand · chains A
- EDO · 1,2-ethanediol · additive · 8 copies · chains A, B
- FMT · Formic acid · additive · 7 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 464 | 0.72 | 0.82 | 68 | FMT, 50R |
| 2 | 148 | 0.60 | 0.83 | 27 | FMT |
| 3 | 217 | 0.56 | 0.78 | 23 | empty |
| 4 | 162 | 0.53 | 0.79 | 29 | empty |
| 5 | 206 | 0.49 | 0.76 | 32 | EDO |
Interfaces
1 interface between chains.
- A–B · 1906 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 5CEI · Crystal structure of CDK8:Cyclin C complex with compound 22 · the same entry in another collection · chain A against A, TM-score 1.00
- P24863 · AlphaFold monomer V2.0 prediction for cyclin-C (P24863) · a predicted model of the same protein · chain B against A, TM-score 0.98
- P49336 · AlphaFold monomer V2.0 prediction for cyclin-dependent kinase 8 (P49336) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P49336
- Every structure of UniProt P24863
- Elsewhere: RCSB PDB 5CEI · PDBe 5CEI · UniProt P49336 · UniProt P24863
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