MolNFT v1 · #174616 · protein
BETA1 domain-swapped structure of monothiol CGRX1(C16S)
7C13 · Peptide methionine sulfoxide reductase msra: “BETA1 domain-swapped structure of monothiol CGRX1(C16S)”. X-ray diffraction, 6 pockets (best druggability 0.64). MolNFT v1 #174616 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 7C13
- Type
- protein
- Length
- 344 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Peptide methionine sulfoxide reductase msra; Glutaredoxin
- EC
- 1.8.4.11
- UniProt
- A8MI53, A8MIN3
- Pockets
- 6 · best druggability 0.64
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Peptide methionine sulfoxide reductase msra (EC 1.8.4.11) | protein | 202 | 46% helix, 18% strand | A8MI53 |
| B, C | Glutaredoxin | protein | 71 | 35% helix, 23% strand | A8MIN3 |
Pockets
6 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 300 | 0.64 | 0.80 | 36 | empty |
| 2 | 134 | 0.40 | 0.74 | 20 | empty |
| 3 | 77 | 0.36 | 0.76 | 19 | empty |
| 4 | 64 | 0.34 | 0.77 | 17 | empty |
| 5 | 96 | 0.32 | 0.73 | 16 | empty |
Interfaces
3 interfaces between chains.
- A–C · 580 Ų buried · 6 hydrogen bonds · protein-protein
- B–C · 514 Ų buried · 5 hydrogen bonds · protein-protein
- A–B · 493 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 7C13 · beta1 domain-swapped structure of monothiol cGrx1(C16S) · 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 A8MI53
- Every structure of UniProt A8MIN3
- Elsewhere: RCSB PDB 7C13 · PDBe 7C13 · UniProt A8MI53 · UniProt A8MIN3
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