MolNFT v1 · #85388 · protein
S.PNEUMONIAE glmu in complex with an antibacterial inhibitor
4AAW · Bifunctional protein glmu: “S.PNEUMONIAE glmu in complex with an antibacterial inhibitor”. X-ray diffraction, 2 ligands (R84, SO4), 2 pockets (best druggability 0.65). MolNFT v1 #85388 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4AAW
- Type
- protein
- Length
- 455 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bifunctional protein glmu
- EC
- 2.3.1.157, 2.7.7.23
- UniProt
- Q8DQ18
- Ligands
- R84, SO4
- Pockets
- 2 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 24% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bifunctional protein glmu (EC 2.3.1.157, 2.7.7.23) | protein | 455 | 24% helix, 30% strand | Q8DQ18 |
Ligands and binding sites
- R84 · 4-{[1-(2-{[({5-[(3-carboxypropanoyl)amino]-2,4-dimethoxyphenyl}sulfonyl)amino]methyl}phenyl)piperidin-4-yl]methoxy}-4-oxobutanoic acid · ligand · chains A
- SO4 · Sulfate ion · ion · 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 | 521 | 0.65 | 0.77 | 57 | empty |
| 2 | 62 | 0.29 | 0.74 | 13 | empty |
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 Q8DQ18
- Elsewhere: RCSB PDB 4AAW · PDBe 4AAW · UniProt Q8DQ18
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