MolNFT v1 · #100301 · protein
Crystal structure of CIAP1 BIR3 bound to T3258042
4MTI · Baculoviral iap repeat-containing protein 2: “Crystal structure of CIAP1 BIR3 bound to T3258042”. X-ray diffraction, 2 ligands (2DX, ZN), 1 pocket (best druggability 0.50). MolNFT v1 #100301 on GenesisL1: 3D structure, binding sites…
- PDB
- 4MTI
- Type
- protein
- Length
- 184 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Baculoviral iap repeat-containing protein 2
- EC
- 6.3.2.-
- UniProt
- Q13490
- Ligands
- 2DX, ZN
- Pockets
- 1 · best druggability 0.50
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Baculoviral iap repeat-containing protein 2 (EC 6.3.2.-) | protein | 94 | 45% helix, 10% strand | Q13490 |
| B | Baculoviral iap repeat-containing protein 2 (EC 6.3.2.-) | protein | 90 | 47% helix, 10% strand | Q13490 |
Ligands and binding sites
- 2DX · (3S,8aR)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide · 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 | 124 | 0.50 | 0.80 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 589 Ų buried · 4 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 Q13490
- Elsewhere: RCSB PDB 4MTI · PDBe 4MTI · UniProt Q13490
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