MolNFT v1 · #127740 · protein
Human MMP12 in complex with 3-(5-(1,2-dithiolan-3-YL)PENTANAMIDO) propane-1-sulfonate
5N5J · Macrophage metalloelastase: “Human MMP12 in complex with 3-(5-(1,2-dithiolan-3-YL)PENTANAMIDO) propane-1-sulfonate”. X-ray diffraction, 4 ligands (HAE, 8NT, CA), 2 pockets (best druggability 0.60). MolNFT v1 #127740 on GenesisL1: 3D…
- PDB
- 5N5J
- Type
- protein
- Length
- 158 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Macrophage metalloelastase
- EC
- 3.4.24.65
- UniProt
- P39900
- Ligands
- HAE, 8NT, CA, ZN
- Pockets
- 2 · best druggability 0.60
Structure
x-ray diffraction · 1 distinct chain · 24% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Macrophage metalloelastase (EC 3.4.24.65) | protein | 158 | 24% helix, 17% strand | P39900 |
Ligands and binding sites
- HAE · Acetohydroxamic acid · ligand · chains A
- 8NT · 3-[5-[(3~{S})-1,2-dithiolan-3-yl]pentanoylamino]propane-1-sulfonic acid · ligand · chains A
- CA · Calcium ion · metal · 3 copies · chains A
- ZN · Zinc ion · metal · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 147 | 0.60 | 0.84 | 22 | 8NT |
| 2 | 81 | 0.34 | 0.74 | 19 | empty |
Compared structures
- 5N5J · Human MMP12 in complex with 3-(5-(1,2-dithiolan-3-yl)pentanamido)propane-1-sulfonate · 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 P39900
- Elsewhere: RCSB PDB 5N5J · PDBe 5N5J · UniProt P39900
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