MolNFT v1 · #101171 · protein
Modulating the interaction between CDK2 and cyclin a with a quinoline- based inhibitor
4NJ3 · Cyclin-dependent kinase 2: “Modulating the interaction between CDK2 and cyclin a with a quinoline- based inhibitor”. X-ray diffraction, 2 ligands (ACE, 2KD), 2 pockets (best druggability 0.75). MolNFT v1 #101171 on GenesisL1: 3D…
- PDB
- 4NJ3
- Type
- protein
- Length
- 278 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, 2KD
- Pockets
- 2 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cyclin-dependent kinase 2 (EC 2.7.11.22) | protein | 278 | 35% helix, 17% strand | P24941 |
Ligands and binding sites
- ACE · Acetyl group · ligand · chains A
- 2KD · 6-(3-chlorophenyl)-2-{[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 465 | 0.75 | 0.83 | 50 | 2KD |
| 2 | 59 | 0.39 | 0.80 | 17 | empty |
Modifications
Observed in the structure: 1 covalent, 1 modified (covalent ligand, oxidation).
Compared structures
- 4NJ3 · Modulating the interaction between CDK2 and Cyclin A with a Quinoline-based 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 4NJ3 · PDBe 4NJ3 · UniProt P24941
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