MolNFT v1 · #135945 · protein
Prommp-9DESFNII complexed to JNJ0966 inhibitor
5UE4 · Matrix metalloproteinase-9: “Prommp-9DESFNII complexed to JNJ0966 inhibitor”. X-ray diffraction, 4 ligands (5XQ, CA, ZN), 6 pockets (best druggability 0.72). MolNFT v1 #135945 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 5UE4
- Type
- protein
- Length
- 447 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Matrix metalloproteinase-9
- EC
- 3.4.24.35
- UniProt
- P14780
- Ligands
- 5XQ, CA, ZN, SO4
- Pockets
- 6 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Matrix metalloproteinase-9 (EC 3.4.24.35) | protein | 227 | 33% helix, 14% strand | P14780 |
| B | Matrix metalloproteinase-9 (EC 3.4.24.35) | protein | 220 | 33% helix, 14% strand | P14780 |
Ligands and binding sites
- 5XQ · ~{N}-[5-[2-[(2-methoxyphenyl)amino]-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide · ligand · chains B
- CA · Calcium ion · metal · 5 copies · chains A, B
- ZN · Zinc ion · metal · 4 copies · chains A, B
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 73 | 0.72 | 0.97 | 22 | empty |
| 2 | 65 | 0.71 | 0.97 | 21 | empty |
| 3 | 66 | 0.56 | 0.88 | 18 | empty |
| 4 | 162 | 0.53 | 0.80 | 26 | 5XQ |
| 5 | 51 | 0.32 | 0.77 | 14 | empty |
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 P14780
- Elsewhere: RCSB PDB 5UE4 · PDBe 5UE4 · UniProt P14780
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