MolNFT v1 · #65307 · protein
Structure of an ml-IAP/XIAP chimera bound to a peptidomimetic
3GT9 · Baculoviral iap repeat-containing 7: “Structure of an ml-IAP/XIAP chimera bound to a peptidomimetic”. X-ray diffraction, 2 ligands (516, ZN), 2 pockets (best druggability 0.41). MolNFT v1 #65307 on GenesisL1: 3D structure, binding…
- PDB
- 3GT9
- Type
- protein
- Length
- 179 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Baculoviral iap repeat-containing 7
- UniProt
- Q6R308
- Ligands
- 516, ZN
- Pockets
- 2 · best druggability 0.41
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Baculoviral iap repeat-containing 7 | protein | 90 | 46% helix, 9% strand | Q6R308 |
| B | Baculoviral iap repeat-containing 7 | protein | 89 | 49% helix, 9% strand | Q6R308 |
Ligands and binding sites
- 516 · N-{(1S)-1-cyclohexyl-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-N~2~-methyl-L-alaninamide · 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
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 82 | 0.41 | 0.79 | 18 | empty |
| 2 | 51 | 0.32 | 0.77 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 362 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 3GT9 · Structure of an ML-IAP/XIAP chimera bound to a peptidomimetic · 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 Q6R308
- Elsewhere: RCSB PDB 3GT9 · PDBe 3GT9 · UniProt Q6R308
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