MolNFT v1 · #171446 · protein
Crystal structure of haspin (GSG2) in complex with macrocycle ODS2002941
6Z5A · SERINE/THREONINE-protein kinase haspin: “Crystal structure of haspin (GSG2) in complex with macrocycle ODS2002941”. X-ray diffraction, 4 ligands (Q8B, ZN, NA), 3 pockets (best druggability 0.74). MolNFT v1 #171446 on GenesisL1: 3D…
- PDB
- 6Z5A
- Type
- protein
- Length
- 341 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
- Q8B, ZN, NA, PO4
- Pockets
- 3 · best druggability 0.74
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 | 341 | 39% helix, 24% strand | Q8TF76 |
Ligands and binding sites
- Q8B · N-cyclopentyl-2-[(11,15-dimethyl-10-oxo-8-oxa-2,11,15, 19,21,23-hexazatetracyclo[15.6.1.13,7.020, 24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-6-yl)oxy]acetamide · ligand · chains A
- ZN · Zinc ion · metal · chains A
- NA · Sodium ion · metal · chains A
- PO4 · Phosphate ion · ion · 3 copies · chains A
- DMS · Dimethyl sulfoxide · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 530 | 0.74 | 0.82 | 62 | Q8B |
| 2 | 53 | 0.58 | 0.91 | 16 | empty |
| 3 | 75 | 0.38 | 0.77 | 17 | PO4 |
Compared structures
- 6Z5A · Crystal structure of haspin (GSG2) in complex with macrocycle ODS2002941 · 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 0.97
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 6Z5A · PDBe 6Z5A · UniProt Q8TF76
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