MolNFT v1 · #136550 · protein
Matrix metalloproteinase-13 complexed with selective inhibitor compound (S)-10A
5UWK · Collagenase 3: “Matrix metalloproteinase-13 complexed with selective inhibitor compound (S)-10A”. X-ray diffraction, 3 ligands (8OM, CA, ZN), 1 pocket (best druggability 0.76). MolNFT v1 #136550 on GenesisL1: 3D structure, binding…
- PDB
- 5UWK
- Type
- protein
- Length
- 321 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Collagenase 3
- EC
- 3.4.24.-
- UniProt
- P45452
- Ligands
- 8OM, CA, ZN
- Pockets
- 1 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 25% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Collagenase 3 (EC 3.4.24.-) | protein | 160 | 24% helix, 17% strand | P45452 |
| B | Collagenase 3 (EC 3.4.24.-) | protein | 161 | 25% helix, 17% strand | P45452 |
Ligands and binding sites
- 8OM · (S)-3-methyl-2-(4'-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)-[1,1'-biphenyl]-4-ylsulfonamido)butanoic acid · ligand · 2 copies · chains A, 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
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 925 | 0.76 | 0.79 | 106 | ZN, 8OM |
Interfaces
1 interface between chains.
- A–B · 610 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 5UWK · Matrix metalloproteinase-13 complexed with selective inhibitor compound (S)-10a · 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 P45452
- Elsewhere: RCSB PDB 5UWK · PDBe 5UWK · UniProt P45452
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