MolNFT v1 · #120710 · protein
Crystal structure of the complex mmp-8/BF471 (catechol inhibitor)
5H8X · Neutrophil collagenase: “Crystal structure of the complex mmp-8/BF471 (catechol inhibitor)”. X-ray diffraction, 4 ligands (5XT, 7FY, CA), 3 pockets (best druggability 0.50). MolNFT v1 #120710 on GenesisL1: 3D structure, binding…
- PDB
- 5H8X
- Type
- protein
- Length
- 163 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Neutrophil collagenase
- EC
- 3.4.24.34
- UniProt
- P22894
- Ligands
- 5XT, 7FY, CA, ZN
- Pockets
- 3 · best druggability 0.50
Structure
x-ray diffraction · 1 distinct chain · 25% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Neutrophil collagenase (EC 3.4.24.34) | protein | 163 | 25% helix, 15% strand | P22894 |
Ligands and binding sites
- 5XT · ~{N}-[3,4-bis(oxidanyl)phenyl]-4-phenyl-benzenesulfonamide · ligand · chains A
- 7FY · ~{N}-[4,5-bis(oxidanylidene)cyclohexen-1-yl]-4-phenyl-benzenesulfonamide · ligand · chains A
- CA · Calcium ion · metal · 2 copies · chains A
- ZN · Zinc ion · metal · 2 copies · chains A
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 89 | 0.50 | 0.83 | 20 | 5XT, 7FY |
| 2 | 80 | 0.33 | 0.75 | 17 | empty |
| 3 | 53 | 0.29 | 0.76 | 14 | MES |
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 P22894
- Elsewhere: RCSB PDB 5H8X · PDBe 5H8X · UniProt P22894
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