Research workbench
Crystal structure of the intrinsic colistin resistance enzyme ICR(MC) from moraxella catarrhalis, catalytic domain, THR315ALA mutant mono- zinc and phosphoethanolamine complex
Analyse Crystal structure of the intrinsic colistin resistance enzyme ICR(MC) from… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6BND
- Type
- protein
- Length
- 670 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphoethanolamine transferase
- UniProt
- A0A1E9VP98
- Ligands
- OPE, ZN, SO4
- Pockets
- 9 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 32% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Phosphoethanolamine transferase | protein | 335 | 32% helix, 16% strand | A0A1E9VP98 |
Ligands and binding sites
- OPE · Phosphoric acid mono-(2-amino-ethyl) ester · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · chains A
- 15P · Polyethylene glycol (N=34) · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 611 | 0.73 | 0.80 | 63 | ZN, OPE, 15P |
| 2 | 568 | 0.72 | 0.80 | 51 | 15P, OPE |
| 3 | 109 | 0.69 | 0.92 | 21 | empty |
| 4 | 280 | 0.69 | 0.84 | 39 | empty |
| 5 | 65 | 0.55 | 0.88 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 1252 Ų buried · 23 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 6BND · Crystal structure of the intrinsic colistin resistance enzyme ICR(Mc) from Moraxella… · 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 A0A1E9VP98
- Elsewhere: RCSB PDB 6BND · PDBe 6BND · UniProt A0A1E9VP98
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