MolNFT v1 · #16387 · protein
A novel NADH allosteric regulator site is found on the surface of the hexameric type II PHE383ALA variant of citrate synthase
1NXE: “A novel NADH allosteric regulator site is found on the surface of the hexameric type II PHE383ALA variant of…”. X-ray diffraction, 1 ligand (SO4), 12 pockets (best druggability 0.80). MolNFT v1 #16387 on GenesisL1: 3D structure…
- PDB
- 1NXE
- Type
- protein
- Length
- 852 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Citrate synthase
- EC
- 2.3.3.1
- UniProt
- P0ABH7
- Ligands
- SO4
- Pockets
- 12 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Citrate synthase (EC 2.3.3.1) | protein | 426 | 45% helix, 10% strand | P0ABH7 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1059 | 0.80 | 0.81 | 105 | SO4 |
| 2 | 912 | 0.77 | 0.80 | 87 | SO4 |
| 3 | 51 | 0.67 | 0.97 | 24 | empty |
| 4 | 183 | 0.58 | 0.81 | 22 | empty |
| 5 | 160 | 0.58 | 0.82 | 35 | empty |
Interfaces
1 interface between chains.
- A–B · 6334 Ų buried · 114 hydrogen bonds · protein-protein
Compared structures
- 1NXE · A Novel NADH Allosteric Regulator Site is Found on the Surface of the Hexameric Type II… · the same entry in another collection · chain A against A, TM-score 1.00
- P0ABH7 · AlphaFold monomer V2.0 prediction for citrate synthase (P0ABH7) · a predicted model of the same protein · chain A against A, TM-score 0.93
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 P0ABH7
- Elsewhere: RCSB PDB 1NXE · PDBe 1NXE · UniProt P0ABH7
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