MolNFT v1 · #63859 · protein
Crystal structure of human haspin with an isoquinoline ligand
3FMD · SERINE/THREONINE-protein kinase haspin: “Crystal structure of human haspin with an isoquinoline ligand”. X-ray diffraction, 2 ligands (IQB, NI), 2 pockets (best druggability 0.67). MolNFT v1 #63859 on GenesisL1: 3D structure…
- PDB
- 3FMD
- Type
- protein
- Length
- 329 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein kinase haspin
- EC
- 2.7.11.1
- UniProt
- Q8TF76
- Ligands
- IQB, NI
- Pockets
- 2 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein kinase haspin (EC 2.7.11.1) | protein | 329 | 39% helix, 24% strand | Q8TF76 |
Ligands and binding sites
- IQB · N-[2-(4-bromocinnamylamino)ethyl]-5-isoquinoline sulfonamide · ligand · chains A
- NI · Nickel (II) ion · metal · 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
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 440 | 0.67 | 0.79 | 51 | IQB |
| 2 | 63 | 0.57 | 0.89 | 16 | EDO |
Compared structures
- 3FMD · Crystal Structure of Human Haspin with an Isoquinoline ligand · the same entry in another collection · chain A against A, TM-score 1.00
- Q8TF76 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase haspin (Q8TF76) · a predicted model of the same protein · 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 Q8TF76
- Elsewhere: RCSB PDB 3FMD · PDBe 3FMD · UniProt Q8TF76
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