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Adenylation, ketoreductase, and pseudo asub multidomain structure of a keto acid-selecting nrps module
Analyse Adenylation, ketoreductase, and pseudo asub multidomain structure of a keto… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6ULW
- Type
- protein
- Length
- 4,798 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Amino acid adenylation domain-containing protein
- UniProt
- M5R382
- Ligands
- CA, MG
- Pockets
- 20 · best druggability 0.82
Structure
x-ray diffraction · 4 distinct chains · 37% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Amino acid adenylation domain-containing protein | protein | 1193 | 37% helix, 23% strand | M5R382 |
| B | Amino acid adenylation domain-containing protein | protein | 1209 | 37% helix, 23% strand | M5R382 |
| C | Amino acid adenylation domain-containing protein | protein | 1203 | 37% helix, 23% strand | M5R382 |
| D | Amino acid adenylation domain-containing protein | protein | 1193 | 37% helix, 24% strand | M5R382 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 924 | 0.82 | 0.84 | 103 | CA |
| 2 | 897 | 0.82 | 0.84 | 101 | CA |
| 3 | 597 | 0.80 | 0.85 | 67 | empty |
| 4 | 1088 | 0.79 | 0.81 | 101 | CA |
| 5 | 845 | 0.75 | 0.79 | 92 | CA |
Interfaces
5 interfaces between chains.
- B–D · 5122 Ų buried · 62 hydrogen bonds · protein-protein
- A–C · 4840 Ų buried · 59 hydrogen bonds · protein-protein
- A–B · 787 Ų buried · 8 hydrogen bonds · protein-protein
- A–D · 301 Ų buried · 3 hydrogen bonds · protein-protein
- B–C · 280 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 6ULW · Adenylation, ketoreductase, and pseudo Asub multidomain structure of a keto… · 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 M5R382
- Elsewhere: RCSB PDB 6ULW · PDBe 6ULW · UniProt M5R382
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