MolNFT v1 · #170851 · protein
Neisseria gonorrhoeae leucyl-tRNA synthetase in complex with compound 11G
6YKV · Leucine--tRNA ligase: “Neisseria gonorrhoeae leucyl-tRNA synthetase in complex with compound 11G”. X-ray diffraction, 3 ligands (OVQ, ZN, MG), 9 pockets (best druggability 0.78). MolNFT v1 #170851 on GenesisL1: 3D structure, binding…
- PDB
- 6YKV
- Type
- protein
- Length
- 844 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Leucine--tRNA ligase
- EC
- 6.1.1.4
- UniProt
- A0A5K1KQ39
- Ligands
- OVQ, ZN, MG
- Pockets
- 9 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Leucine--tRNA ligase (EC 6.1.1.4) | protein | 844 | 41% helix, 20% strand | A0A5K1KQ39 |
Ligands and binding sites
- OVQ · [(2~{R},3~{S},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[3-(4-pyridin-3-yl-1,2,3-triazol-1-yl)propyl]oxan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate · ligand · chains A
- ZN · Zinc ion · metal · chains A
- MG · Magnesium ion · metal · chains A
- EDO · 1,2-ethanediol · additive · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 922 | 0.78 | 0.81 | 87 | EDO |
| 2 | 303 | 0.65 | 0.81 | 37 | OVQ |
| 3 | 134 | 0.51 | 0.80 | 23 | empty |
| 4 | 58 | 0.46 | 0.84 | 14 | empty |
| 5 | 114 | 0.41 | 0.76 | 26 | empty |
Compared structures
- 6YKV · Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 11g · 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 A0A5K1KQ39
- Elsewhere: RCSB PDB 6YKV · PDBe 6YKV · UniProt A0A5K1KQ39
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