MolNFT v1 · #26527 · protein
Crystal structure of T.TH.HB8 branched-chain amino acid aminotransferase
1WRV: “Crystal structure of T.TH.HB8 branched-chain amino acid aminotransferase”. X-ray diffraction, 2 ligands (PLP, CL), 13 pockets (best druggability 0.78). MolNFT v1 #26527 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1WRV
- Type
- protein
- Length
- 897 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Branched-chain amino acid aminotransferase
- EC
- 2.6.1.42
- UniProt
- Q5SM19
- Ligands
- PLP, CL
- Pockets
- 13 · best druggability 0.78
Structure
x-ray diffraction · 3 distinct chains · 32% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Branched-chain amino acid aminotransferase (EC 2.6.1.42) | protein | 297 | 31% helix, 28% strand | Q5SM19 |
| B | Branched-chain amino acid aminotransferase (EC 2.6.1.42) | protein | 305 | 32% helix, 29% strand | Q5SM19 |
| C | Branched-chain amino acid aminotransferase (EC 2.6.1.42) | protein | 295 | 32% helix, 29% strand | Q5SM19 |
Ligands and binding sites
- PLP · Pyridoxal-5'-phosphate · ligand · 3 copies · chains A, B, C
- CL · Chloride ion · ion · 3 copies · chains A, C, B
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 5 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1135 | 0.78 | 0.80 | 96 | empty |
| 2 | 193 | 0.58 | 0.81 | 30 | PLP, MPD |
| 3 | 196 | 0.58 | 0.81 | 33 | PLP, MPD |
| 4 | 160 | 0.57 | 0.82 | 30 | PLP, MPD |
| 5 | 181 | 0.48 | 0.75 | 22 | empty |
Interfaces
3 interfaces between chains.
- A–B · 898 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 897 Ų buried · 11 hydrogen bonds · protein-protein
- B–C · 892 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 cofactor (pyridoxal phosphate Schiff base).
Compared structures
- 1WRV · Crystal Structure of T.th.HB8 Branched-Chain Amino Acid Aminotransferase · 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 Q5SM19
- Elsewhere: RCSB PDB 1WRV · PDBe 1WRV · UniProt Q5SM19
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