MolNFT v1 · #48011 · protein
Crystal structure of ksp in complex with ADP and thiophene containing inhibitor 15
2PG2 · Kinesin-like protein KIF11: “Crystal structure of ksp in complex with ADP and thiophene containing inhibitor 15”. X-ray diffraction, 3 ligands (ADP, K01, MG), 5 pockets (best druggability 0.81). MolNFT v1 #48011 on GenesisL1: 3D…
- PDB
- 2PG2
- Type
- protein
- Length
- 662 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kinesin-like protein KIF11
- UniProt
- P52732
- Ligands
- ADP, K01, MG
- Pockets
- 5 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 34% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Kinesin-like protein KIF11 | protein | 331 | 34% helix, 29% strand | P52732 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B
- K01 · N,N-diethyl-2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-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
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1088 | 0.81 | 0.82 | 128 | MG, ADP, K01 |
| 2 | 312 | 0.60 | 0.78 | 30 | empty |
| 3 | 292 | 0.59 | 0.78 | 30 | empty |
| 4 | 138 | 0.42 | 0.75 | 29 | empty |
| 5 | 98 | 0.34 | 0.73 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 925 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 2PG2 · Crystal structure of KSP in complex with ADP and thiophene containing inhibitor 15 · the same entry in another collection · chain B against B, 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 2PG2 · PDBe 2PG2 · UniProt P52732
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