MolNFT v1 · #67009 · protein
Mmp-13 in complex with a non zinc-chelating inhibitor
3I7I · Collagenase 3: “Mmp-13 in complex with a non zinc-chelating inhibitor”. X-ray diffraction, 3 ligands (518, CA, ZN), 1 pocket (best druggability 0.73). MolNFT v1 #67009 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3I7I
- Type
- protein
- Length
- 325 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
- 518, CA, ZN
- Pockets
- 1 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 24% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Collagenase 3 (EC 3.4.24.-) | protein | 165 | 24% helix, 18% strand | P45452 |
| B | Collagenase 3 (EC 3.4.24.-) | protein | 160 | 24% helix, 19% strand | P45452 |
Ligands and binding sites
- 518 · N-[4-(5-{[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl}furan-2-yl)phenyl]-1-benzofuran-2-carboxamide · ligand · chains A
- 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 | 916 | 0.73 | 0.77 | 98 | ZN, 518 |
Interfaces
1 interface between chains.
- A–B · 1291 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 3I7I · MMP-13 in complex with a non zinc-chelating inhibitor · 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 3I7I · PDBe 3I7I · UniProt P45452
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