MolNFT v1 · #65965 · protein
Structure of the C-terminal domain (msrb) of neisseria meningitidis pilb (reduced form)
3HCG · Peptide methionine sulfoxide reductase MSRA/MSRB: “Structure of the C-terminal domain (msrb) of neisseria meningitidis pilb (reduced form)”. X-ray diffraction, 1 ligand (PO4), 2 pockets (best druggability 0.36). MolNFT v1 #65965 on…
- PDB
- 3HCG
- Type
- protein
- Length
- 577 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peptide methionine sulfoxide reductase MSRA/MSRB
- EC
- 1.8.4.12
- UniProt
- Q9JWM8
- Ligands
- PO4
- Pockets
- 2 · best druggability 0.36
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peptide methionine sulfoxide reductase MSRA/MSRB (EC 1.8.4.12) | protein | 145 | 31% helix, 31% strand | Q9JWM8 |
| B, C, D | Peptide methionine sulfoxide reductase MSRA/MSRB (EC 1.8.4.12) | protein | 144 | 31% helix, 28% strand | Q9JWM8 |
Ligands and binding sites
- PO4 · Phosphate ion · ion · 3 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 53 | 0.36 | 0.79 | 12 | empty |
| 2 | 78 | 0.35 | 0.76 | 19 | empty |
Interfaces
4 interfaces between chains.
- B–D · 692 Ų buried · 8 hydrogen bonds · protein-protein
- A–C · 654 Ų buried · 7 hydrogen bonds · protein-protein
- C–D · 506 Ų buried · 11 hydrogen bonds · protein-protein
- A–B · 500 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 modified (engineered).
Compared structures
- 3HCG · Structure of the C-terminal domain (MsrB) of Neisseria meningitidis PilB (reduced form) · the same entry in another collection · chain A against A, TM-score 1.00
- Q9JWM8 · AlphaFold monomer V2.0 prediction for peptide methionine sulfoxide reductase MSRA/MSRB… · a predicted model of the same protein · chain B against A, TM-score 0.99
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 Q9JWM8
- Elsewhere: RCSB PDB 3HCG · PDBe 3HCG · UniProt Q9JWM8
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