MolNFT v1 · #20993 · protein
Crystal structure of human caspase-1 in complex with 4-oxo-3-[2-(5- {[4-(quinoxalin-2-ylamino)-benzoylamino]-methyl}-thiophen-2-yl)- acetylamino]-pentanoic acid
1RWM · Interleukin-1 beta convertase: “Crystal structure of human caspase-1 in complex with 4-oxo-3-[2-(5…”. X-ray diffraction, 1 ligand (Q2Y), 2 pockets (best druggability 0.49). MolNFT v1 #20993 on GenesisL1: 3D structure, binding sites…
- PDB
- 1RWM
- Type
- protein
- Length
- 261 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Interleukin-1 beta convertase
- EC
- 3.4.22.36
- UniProt
- P29466
- Ligands
- Q2Y
- Pockets
- 2 · best druggability 0.49
Structure
x-ray diffraction · 2 distinct chains · 28% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Interleukin-1 beta convertase (EC 3.4.22.36) | protein | 173 | 29% helix, 18% strand | P29466 |
| B | Interleukin-1 beta convertase (EC 3.4.22.36) | protein | 88 | 26% helix, 16% strand | P29466 |
Ligands and binding sites
- Q2Y · 4-oxo-3-[2-(5-{[4-(quinoxalin-2-ylamino)-benzoylamino]-methyl}-thiophen-2-yl)-acetylamino]-pentanoic acid · ligand · 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 | 59 | 0.49 | 0.85 | 15 | empty |
| 2 | 62 | 0.32 | 0.76 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 2716 Ų buried · 45 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
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 P29466
- Elsewhere: RCSB PDB 1RWM · PDBe 1RWM · UniProt P29466
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