Research workbench
Human nik in complex with ligand compound X
Analyse Human nik in complex with ligand compound X in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6WPP
- Type
- protein
- Length
- 627 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase kinase kinase 14
- EC
- 2.7.11.25
- UniProt
- Q99558
- Ligands
- PZ4
- Pockets
- 6 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase kinase kinase 14 (EC 2.7.11.25) | protein | 312 | 35% helix, 20% strand | Q99558 |
| B | Mitogen-activated protein kinase kinase kinase 14 (EC 2.7.11.25) | protein | 315 | 32% helix, 21% strand | Q99558 |
Ligands and binding sites
- PZ4 · 5-fluoro-N-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl) pyrimidin-4-amine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 167 | 0.70 | 0.89 | 35 | PZ4 |
| 2 | 678 | 0.68 | 0.76 | 52 | empty |
| 3 | 216 | 0.68 | 0.85 | 51 | empty |
| 4 | 193 | 0.65 | 0.84 | 29 | PZ4 |
| 5 | 164 | 0.50 | 0.78 | 26 | empty |
Interfaces
1 interface between chains.
- A–B · 932 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
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 Q99558
- Elsewhere: RCSB PDB 6WPP · PDBe 6WPP · UniProt Q99558
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