MolNFT v1 · #66261 · protein
Crystal structure of xiap BIR3 with CS3
3HL5 · Baculoviral iap repeat-containing protein 4: “Crystal structure of xiap BIR3 with CS3”. X-ray diffraction, 2 ligands (9JZ, ZN), 1 pocket (best druggability 0.46). MolNFT v1 #66261 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3HL5
- 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 4
- EC
- 6.3.2.-
- UniProt
- P98170
- Ligands
- 9JZ, ZN
- Pockets
- 1 · best druggability 0.46
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Baculoviral iap repeat-containing protein 4 (EC 6.3.2.-) | protein | 94 | 38% helix, 9% strand | P98170 |
| B | Baculoviral iap repeat-containing protein 4 (EC 6.3.2.-) | protein | 90 | 44% helix, 9% strand | P98170 |
Ligands and binding sites
- 9JZ · (3S)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-3-methyl-N-(2-pyrimidin-2-ylphenyl)-L-prolinamide · 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 | 133 | 0.46 | 0.77 | 22 | 9JZ |
Interfaces
1 interface between chains.
- A–B · 504 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 3HL5 · Crystal structure of XIAP BIR3 with CS3 · 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 3HL5 · PDBe 3HL5 · UniProt P98170
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