MolNFT v1 · #7357 · protein
A carboxylic acid based inhibitor in complex with MMP3
1G49 · Matrix metalloproteinase 3: “A carboxylic acid based inhibitor in complex with MMP3”. X-ray diffraction, 3 ligands (111, CA, ZN), 3 pockets (best druggability 0.68). MolNFT v1 #7357 on GenesisL1: 3D structure, binding sites and…
- PDB
- 1G49
- Type
- protein
- Length
- 342 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Matrix metalloproteinase 3
- EC
- 3.4.24.17
- UniProt
- P08254
- Ligands
- 111, CA, ZN
- Pockets
- 3 · best druggability 0.68
Structure
x-ray diffraction · 2 distinct chains · 23% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Matrix metalloproteinase 3 (EC 3.4.24.17) | protein | 169 | 24% helix, 18% strand | P08254 |
| B | Matrix metalloproteinase 3 (EC 3.4.24.17) | protein | 173 | 23% helix, 17% strand | P08254 |
Ligands and binding sites
- 111 · (1N)-4-N-butoxyphenylsulfonyl-(2R)-N-hydroxycarboxamido-(4S)-methanesulfonylamino-pyrrolidine · ligand · chains B
- CA · Calcium ion · metal · 6 copies · chains A, B
- ZN · Zinc ion · metal · 4 copies · chains A, B
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 | 368 | 0.68 | 0.81 | 48 | empty |
| 2 | 263 | 0.63 | 0.81 | 37 | ZN, 111 |
| 3 | 196 | 0.54 | 0.79 | 32 | empty |
Interfaces
1 interface between chains.
- A–B · 619 Ų buried · 8 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 P08254
- Elsewhere: RCSB PDB 1G49 · PDBe 1G49 · UniProt P08254
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