MolNFT v1 · #126672 · protein
Experimental mad phased structure of thermolysin in complex with inhibitor JC65.
5M9W: “Experimental mad phased structure of thermolysin in complex with inhibitor JC65.”. X-ray diffraction, 3 ligands (7GR, CA, ZN), 1 pocket (best druggability 0.46). MolNFT v1 #126672 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5M9W
- Type
- protein
- Length
- 316 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thermolysin
- EC
- 3.4.24.27
- UniProt
- P00800
- Ligands
- 7GR, CA, ZN
- Pockets
- 1 · best druggability 0.46
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thermolysin (EC 3.4.24.27) | protein | 316 | 42% helix, 18% strand | P00800 |
Ligands and binding sites
- 7GR · (2~{S})-4-methyl-2-[2-[[oxidanyl(phenylmethoxycarbonylaminomethyl) phosphoryl]amino]ethanoylamino]pentanoic acid · ligand · chains A
- CA · Calcium ion · metal · 4 copies · chains A
- ZN · Zinc ion · metal · chains A
- DMS · Dimethyl sulfoxide · additive · 4 copies · chains A
- GOL · Glycerol · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 106 | 0.46 | 0.79 | 25 | ZN, GOL, 7GR |
Compared structures
- 5M9W · Experimental MAD phased structure of thermolysin in complex with inhibitor JC65. · 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 P00800
- Elsewhere: RCSB PDB 5M9W · PDBe 5M9W · UniProt P00800
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