Research workbench
Crystal structure of mcr-1-S treated by AU(PET3)CL
Analyse Crystal structure of mcr-1-S treated by AU(PET3)CL in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6LI6
- Type
- protein
- Length
- 646 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable phosphatidylethanolamine transferase mcr-1
- EC
- 2.7.-.-
- UniProt
- A0A0R6L508
- Ligands
- 3EP, AU
- Pockets
- 2 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 34% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Probable phosphatidylethanolamine transferase mcr-1 (EC 2.7.-.-) | protein | 323 | 34% helix, 18% strand | A0A0R6L508 |
Ligands and binding sites
- 3EP · Triethylphosphane · ligand · 2 copies · chains A, B
- AU · Gold ion · metal · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 543 | 0.64 | 0.76 | 69 | AU |
| 2 | 60 | 0.56 | 0.89 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 448 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 2 modified (disulfide, phosphorylation).
Compared structures
- 6LI6 · Crystal structure of MCR-1-S treated by Au(PEt3)Cl · 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 A0A0R6L508
- Elsewhere: RCSB PDB 6LI6 · PDBe 6LI6 · UniProt A0A0R6L508
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