MolNFT v1 · #63362 · protein
Structure of an ml-IAP/XIAP chimera bound to a peptidomimetic
3F7I · Baculoviral iap repeat-containing protein 7: “Structure of an ml-IAP/XIAP chimera bound to a peptidomimetic”. X-ray diffraction, 3 ligands (G13, ZN, LI), 1 pocket (best druggability 0.45). MolNFT v1 #63362 on GenesisL1: 3D…
- PDB
- 3F7I
- Type
- protein
- Length
- 183 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Baculoviral iap repeat-containing protein 7
- UniProt
- Q6R308
- Ligands
- G13, ZN, LI
- Pockets
- 1 · best druggability 0.45
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Baculoviral iap repeat-containing protein 7 | protein | 90 | 41% helix, 9% strand | Q6R308 |
| B | Baculoviral iap repeat-containing protein 7 | protein | 93 | 48% helix, 9% strand | Q6R308 |
Ligands and binding sites
- G13 · N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]naphthalene-1-carboxamide · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- LI · Lithium ion · metal · chains B
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
- BTB · 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol · additive · chains 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 | 103 | 0.45 | 0.79 | 20 | EDO |
Interfaces
1 interface between chains.
- A–B · 392 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 3F7I · 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 3F7I · PDBe 3F7I · UniProt Q6R308
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