MolNFT v1 · #77004 · protein
CDK2 in complex with inhibitor kvr-1-127
3R1S · Cyclin-dependent kinase 2: “CDK2 in complex with inhibitor kvr-1-127”. X-ray diffraction, 1 ligand (X73), 3 pockets (best druggability 0.68). MolNFT v1 #77004 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3R1S
- Type
- protein
- Length
- 294 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
- X73
- Pockets
- 3 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 35% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cyclin-dependent kinase 2 (EC 2.7.11.22) | protein | 294 | 35% helix, 15% strand | P24941 |
Ligands and binding sites
- X73 · 2-{[(6-chloropyridin-3-yl)methyl]amino}-5-nitrobenzamide · ligand · chains A
- EDO · 1,2-ethanediol · 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 | 291 | 0.68 | 0.83 | 37 | X73 |
| 2 | 93 | 0.48 | 0.81 | 16 | empty |
| 3 | 99 | 0.41 | 0.77 | 20 | empty |
Compared structures
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 3R1S · PDBe 3R1S · UniProt P24941
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