MolNFT v1 · #86827 · protein
Crystal structures of ASK1-inhibitor complexes
4BIB · Mitogen-activated protein kinase kinase kinase 5: “Crystal structures of ASK1-inhibitor complexes”. X-ray diffraction, 1 ligand (IEO), 3 pockets (best druggability 0.66). MolNFT v1 #86827 on GenesisL1: 3D structure, binding sites…
- PDB
- 4BIB
- Type
- protein
- Length
- 512 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase kinase kinase 5
- EC
- 2.7.11.25
- UniProt
- Q99683
- Ligands
- IEO
- Pockets
- 3 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase kinase kinase 5 (EC 2.7.11.25) | protein | 254 | 41% helix, 20% strand | Q99683 |
| B | Mitogen-activated protein kinase kinase kinase 5 (EC 2.7.11.25) | protein | 258 | 41% helix, 21% strand | Q99683 |
Ligands and binding sites
- IEO · 3-cyano-4-(piperidin-4-yloxy)-1H-indole-7-carboxamide · ligand · 2 copies · chains A, B
- ACT · Acetate ion · additive · 3 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 221 | 0.66 | 0.84 | 30 | IEO |
| 2 | 209 | 0.64 | 0.83 | 26 | IEO |
| 3 | 435 | 0.60 | 0.75 | 41 | empty |
Interfaces
1 interface between chains.
- A–B · 98 Ų buried · 0 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 Q99683
- Elsewhere: RCSB PDB 4BIB · PDBe 4BIB · UniProt Q99683
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