MolNFT v1 · #151338 · protein
EG5-inhibitor complex
6HKX · Kinesin-like protein KIF11: “EG5-inhibitor complex”. X-ray diffraction, 3 ligands (ADP, GCE, MG), 3 pockets (best druggability 0.80). MolNFT v1 #151338 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6HKX
- Type
- protein
- Length
- 643 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kinesin-like protein KIF11
- UniProt
- P52732
- Ligands
- ADP, GCE, MG
- Pockets
- 3 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Kinesin-like protein KIF11 | protein | 320 | 33% helix, 28% strand | P52732 |
| B | Kinesin-like protein KIF11 | protein | 323 | 33% helix, 29% strand | P52732 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B
- GCE · (2~{S})-2-(3-azanylpropyl)-5-[2,5-bis(fluoranyl) phenyl]-~{N}-methoxy-~{N}-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 955 | 0.80 | 0.82 | 104 | GCE, MG, ADP |
| 2 | 345 | 0.62 | 0.78 | 31 | PEG |
| 3 | 292 | 0.59 | 0.78 | 30 | PEG |
Interfaces
1 interface between chains.
- A–B · 828 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 6HKX · Eg5-inhibitor complex · 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 6HKX · PDBe 6HKX · UniProt P52732
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