Research workbench
Crystal structure of xiap BIR1 domain (P21 form)
Analyse Crystal structure of xiap BIR1 domain (P21 form) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2QRA
- Type
- protein
- Length
- 316 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Baculoviral iap repeat-containing protein 4
- UniProt
- P98170
- Ligands
- ZN
- Pockets
- 3 · best druggability 0.44
Structure
x-ray diffraction · 2 distinct chains · 25% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| D, B | Baculoviral iap repeat-containing protein 4 | protein | 78 | 26% helix, 10% strand | P98170 |
| C, A | Baculoviral iap repeat-containing protein 4 | protein | 80 | 25% helix, 10% strand | P98170 |
Ligands and binding sites
- ZN · Zinc ion · metal · 4 copies · chains D, C, B, A
- EOH · Ethanol · additive · 6 copies · chains D, B, C, 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, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 65 | 0.44 | 0.83 | 19 | EOH |
| 2 | 79 | 0.44 | 0.81 | 22 | empty |
| 3 | 50 | 0.29 | 0.76 | 14 | EOH |
Interfaces
5 interfaces between chains.
- D–B · 529 Ų buried · 15 hydrogen bonds · protein-protein
- C–A · 501 Ų buried · 19 hydrogen bonds · protein-protein
- D–A · 334 Ų buried · 2 hydrogen bonds · protein-protein
- B–A · 119 Ų buried · 1 hydrogen bond · protein-protein
- D–C · 61 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 2QRA · Crystal structure of XIAP BIR1 domain (P21 form) · the same entry in another collection · chain D against D, 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 2QRA · PDBe 2QRA · UniProt P98170
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