MolNFT v1 · #91686 · protein
Crystal structure of the CDK2 in complex with oxindole inhibitor
4FKR · Cyclin-dependent kinase 2: “Crystal structure of the CDK2 in complex with oxindole inhibitor”. X-ray diffraction, 2 ligands (ACE, 45K), 3 pockets (best druggability 0.70). MolNFT v1 #91686 on GenesisL1: 3D structure, binding sites…
- PDB
- 4FKR
- Type
- protein
- Length
- 282 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cyclin-dependent kinase 2
- EC
- 2.7.11.22
- UniProt
- P24941
- Ligands
- ACE, 45K
- Pockets
- 3 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cyclin-dependent kinase 2 (EC 2.7.11.22) | protein | 282 | 36% helix, 17% strand | P24941 |
Ligands and binding sites
- ACE · Acetyl group · ligand · chains A
- 45K · (8Z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl)amino]methylidene}-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one · ligand · chains A
- GOL · Glycerol · 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 | 370 | 0.70 | 0.82 | 45 | 45K |
| 2 | 89 | 0.41 | 0.78 | 20 | empty |
| 3 | 54 | 0.34 | 0.78 | 12 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 4FKR · Crystal structure of the cdk2 in complex with oxindole inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- P24941 · AlphaFold monomer V2.0 prediction for cyclin-dependent kinase 2 (P24941) · a predicted model of the same protein · chain A against A, TM-score 0.96
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 P24941
- Elsewhere: RCSB PDB 4FKR · PDBe 4FKR · UniProt P24941
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