MolNFT v1 · #67181 · protein
Crystal structure of partially reduced bacillus anthracis coadr-rhd
3ICS · Coenzyme a-disulfide reductase: “Crystal structure of partially reduced bacillus anthracis coadr-rhd”. X-ray diffraction, 3 ligands (FAD, COA, ADP), 11 pockets (best druggability 0.87). MolNFT v1 #67181 on GenesisL1: 3D structure…
- PDB
- 3ICS
- Type
- protein
- Length
- 1,109 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Coenzyme a-disulfide reductase
- UniProt
- Q81UT5
- Ligands
- FAD, COA, ADP
- Pockets
- 11 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Coenzyme a-disulfide reductase | protein | 555 | 32% helix, 26% strand | Q81UT5 |
| B | Coenzyme a-disulfide reductase | protein | 554 | 32% helix, 26% strand | Q81UT5 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- COA · Coenzyme A · ligand · 2 copies · chains A, B
- ADP · Adenosine-5'-diphosphate · ligand · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1049 | 0.87 | 0.88 | 120 | FAD, COA |
| 2 | 582 | 0.83 | 0.88 | 80 | FAD |
| 3 | 433 | 0.80 | 0.88 | 51 | COA |
| 4 | 164 | 0.56 | 0.81 | 25 | empty |
| 5 | 267 | 0.56 | 0.77 | 38 | empty |
Interfaces
1 interface between chains.
- A–B · 4072 Ų buried · 61 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 32 modified (engineered).
Compared structures
- 3ICS · Crystal structure of partially reduced Bacillus anthracis CoADR-RHD · 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 Q81UT5
- Elsewhere: RCSB PDB 3ICS · PDBe 3ICS · UniProt Q81UT5
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