MolNFT v1 · #60165 · protein
Crystal structure of ksp in complex with inhibitor 30
3CJO · Kinesin-like protein KIF11: “Crystal structure of ksp in complex with inhibitor 30”. X-ray diffraction, 3 ligands (ADP, K30, MG), 8 pockets (best druggability 0.71). MolNFT v1 #60165 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3CJO
- Type
- protein
- Length
- 660 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kinesin-like protein KIF11
- UniProt
- P52732
- Ligands
- ADP, K30, MG
- Pockets
- 8 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 34% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Kinesin-like protein KIF11 | protein | 330 | 34% helix, 30% strand | P52732 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B
- K30 · (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1013 | 0.71 | 0.75 | 80 | empty |
| 2 | 341 | 0.64 | 0.80 | 32 | empty |
| 3 | 278 | 0.60 | 0.79 | 29 | empty |
| 4 | 217 | 0.60 | 0.81 | 33 | K30 |
| 5 | 155 | 0.56 | 0.81 | 20 | K30 |
Interfaces
1 interface between chains.
- A–B · 283 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 3CJO · Crystal structure of KSP in complex with inhibitor 30 · the same entry in another collection · chain A against A, TM-score 1.00
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 P52732
- Elsewhere: RCSB PDB 3CJO · PDBe 3CJO · UniProt P52732
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