MolNFT v1 · #49997 · protein
Aedes kynurenine aminotransferase in complex with cysteine
2R5C: “Aedes kynurenine aminotransferase in complex with cysteine”. X-ray diffraction, 1 ligand (C6P), 10 pockets (best druggability 0.79). MolNFT v1 #49997 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2R5C
- Type
- protein
- Length
- 838 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Kynurenine aminotransferase
- EC
- 2.6.1.7, 2.6.1.64
- UniProt
- Q95VY4
- Ligands
- C6P
- Pockets
- 10 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Kynurenine aminotransferase (EC 2.6.1.7, 2.6.1.64) | protein | 419 | 45% helix, 16% strand | Q95VY4 |
Ligands and binding sites
- C6P · N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-cysteine · ligand · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 109 | 0.79 | 0.98 | 26 | C6P |
| 2 | 466 | 0.74 | 0.83 | 62 | empty |
| 3 | 196 | 0.62 | 0.83 | 35 | empty |
| 4 | 251 | 0.60 | 0.80 | 32 | empty |
| 5 | 61 | 0.59 | 0.90 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 3368 Ų buried · 49 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (cofactor).
Compared structures
- 2R5C · Aedes Kynurenine Aminotransferase in Complex with Cysteine · 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 Q95VY4
- Elsewhere: RCSB PDB 2R5C · PDBe 2R5C · UniProt Q95VY4
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