MolNFT v1 · #153039 · protein
Crystal structure of hypx from aquifex aeolicus in complex with tetrahydrofolic acid
6J1F · Hydrogenase regulation hoxx: “Crystal structure of hypx from aquifex aeolicus in complex with tetrahydrofolic acid”. X-ray diffraction, 2 ligands (COA, THG), 10 pockets (best druggability 0.84). MolNFT v1 #153039 on GenesisL1: 3D…
- PDB
- 6J1F
- Type
- protein
- Length
- 1,121 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Hydrogenase regulation hoxx
- UniProt
- O67224
- Ligands
- COA, THG
- Pockets
- 10 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Hydrogenase regulation hoxx | protein | 564 | 40% helix, 22% strand | O67224 |
| B | Hydrogenase regulation hoxx | protein | 557 | 40% helix, 23% strand | O67224 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 2 copies · chains A, B
- THG · (6S)-5,6,7,8-tetrahydrofolate · ligand · chains A
- GOL · Glycerol · additive · 2 copies · 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1149 | 0.84 | 0.85 | 103 | COA, THG |
| 2 | 1170 | 0.82 | 0.83 | 87 | COA |
| 3 | 1029 | 0.76 | 0.78 | 88 | empty |
| 4 | 380 | 0.61 | 0.77 | 32 | empty |
| 5 | 84 | 0.42 | 0.79 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 507 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 6J1F · Crystal structure of HypX from Aquifex aeolicus in complex with Tetrahydrofolic acid · the same entry in another collection · chain B against B, 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 O67224
- Elsewhere: RCSB PDB 6J1F · PDBe 6J1F · UniProt O67224
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