MolNFT v1 · #90678 · protein
Crystal structure of histidine triad nucleotide-binding protein 1 (HINT1) from human complexed with ala-ams
4EQG: “Crystal structure of histidine triad nucleotide-binding protein 1 (HINT1) from human complexed with ala-ams”. X-ray diffraction, 1 ligand (A5A), 2 pockets (best druggability 0.39). MolNFT v1 #90678 on GenesisL1: 3D structure…
- PDB
- 4EQG
- Type
- protein
- Length
- 229 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Histidine triad nucleotide-binding protein 1
- EC
- 3.-.-.-
- UniProt
- P49773
- Ligands
- A5A
- Pockets
- 2 · best druggability 0.39
Structure
x-ray diffraction · 2 distinct chains · 29% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Histidine triad nucleotide-binding protein 1 (EC 3.-.-.-) | protein | 114 | 29% helix, 25% strand | P49773 |
| B | Histidine triad nucleotide-binding protein 1 (EC 3.-.-.-) | protein | 115 | 29% helix, 24% strand | P49773 |
Ligands and binding sites
- A5A · 5'-O-(N-(L-alanyl)-sulfamoyl)adenosine · ligand · chains A, B
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 92 | 0.39 | 0.76 | 23 | A5A |
| 2 | 75 | 0.34 | 0.75 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 2011 Ų buried · 44 hydrogen bonds · protein-protein
Compared structures
- 4EQG · Crystal structure of histidine triad nucleotide-binding protein 1 (HINT1) from human… · the same entry in another collection · chain A against A, TM-score 1.00
- P49773 · AlphaFold monomer V2.0 prediction for histidine triad nucleotide- binding protein 1… · a predicted model of the same protein · chain A against A, TM-score 0.97
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 P49773
- Elsewhere: RCSB PDB 4EQG · PDBe 4EQG · UniProt P49773
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