Research workbench
Fragment derived xiap inhibitor
Analyse Fragment derived xiap inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6H6Q
- Type
- protein
- Length
- 209 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- E3 ubiquitin-protein ligase xiap
- EC
- 2.3.2.27
- UniProt
- P98170
- Ligands
- FUK, ZN
- Pockets
- 1 · best druggability 0.40
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | E3 ubiquitin-protein ligase xiap (EC 2.3.2.27) | protein | 106 | 46% helix, 8% strand | P98170 |
| B | E3 ubiquitin-protein ligase xiap (EC 2.3.2.27) | protein | 103 | 44% helix, 8% strand | P98170 |
Ligands and binding sites
- FUK · 2-[(2~{R},5~{R})-2-[[(3~{R},5~{R})-3,5-dimethylmorpholin-4-yl]methyl]-5-methyl-piperazin-1-yl]-1-[6-[(~{S})-(4-fluorophenyl)-oxidanyl-methyl]-3, 3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]ethanone · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 105 | 0.40 | 0.76 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 941 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 6H6Q · Fragment Derived XIAP inhibitor · 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 P98170
- Elsewhere: RCSB PDB 6H6Q · PDBe 6H6Q · UniProt P98170
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