MolNFT v1 · #151339 · protein
EG5-inhibitor complex
6HKY · Kinesin-like protein KIF11: “EG5-inhibitor complex”. X-ray diffraction, 3 ligands (ADP, GCE, MG), 14 pockets (best druggability 0.76). MolNFT v1 #151339 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6HKY
- Type
- protein
- Length
- 977 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kinesin-like protein KIF11
- UniProt
- P52732
- Ligands
- ADP, GCE, MG
- Pockets
- 14 · best druggability 0.76
Structure
x-ray diffraction · 3 distinct chains · 33% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Kinesin-like protein KIF11 | protein | 328 | 34% helix, 29% strand | P52732 |
| B | Kinesin-like protein KIF11 | protein | 325 | 34% helix, 28% strand | P52732 |
| C | Kinesin-like protein KIF11 | protein | 324 | 32% helix, 29% strand | P52732 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 3 copies · chains A, B, C
- 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 · 3 copies · chains A, B, C
- MG · Magnesium ion · metal · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 829 | 0.76 | 0.80 | 59 | empty |
| 2 | 342 | 0.66 | 0.80 | 37 | empty |
| 3 | 233 | 0.64 | 0.83 | 29 | GCE |
| 4 | 216 | 0.64 | 0.83 | 28 | GCE |
| 5 | 180 | 0.59 | 0.82 | 23 | GCE |
Interfaces
2 interfaces between chains.
- A–C · 666 Ų buried · 11 hydrogen bonds · protein-protein
- A–B · 335 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 6HKY · 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 6HKY · PDBe 6HKY · UniProt P52732
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