MolNFT v1 · #166055 · protein
Structure of urocanate hydratase from trypanosoma cruzi in complex with NAD+
6UEK: “Structure of urocanate hydratase from trypanosoma cruzi in complex with NAD+”. X-ray diffraction, 1 ligand (NAD), 20 pockets (best druggability 0.85). MolNFT v1 #166055 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6UEK
- Type
- protein
- Length
- 2,538 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Urocanate hydratase
- UniProt
- Q4D9S6
- Ligands
- NAD
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 4 distinct chains · 46% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Urocanate hydratase | protein | 660 | 46% helix, 13% strand | Q4D9S6 |
| B | Urocanate hydratase | protein | 652 | 45% helix, 13% strand | Q4D9S6 |
| C | Urocanate hydratase | protein | 641 | 46% helix, 14% strand | Q4D9S6 |
| D | Urocanate hydratase | protein | 585 | 45% helix, 15% strand | Q4D9S6 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 16 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 933 | 0.85 | 0.87 | 127 | empty |
| 2 | 781 | 0.83 | 0.86 | 103 | NAD |
| 3 | 608 | 0.82 | 0.87 | 81 | NAD |
| 4 | 860 | 0.77 | 0.80 | 84 | NAD |
| 5 | 72 | 0.76 | 0.99 | 23 | empty |
Interfaces
5 interfaces between chains.
- A–B · 3888 Ų buried · 75 hydrogen bonds · protein-protein
- C–D · 3565 Ų buried · 67 hydrogen bonds · protein-protein
- A–C · 462 Ų buried · 3 hydrogen bonds · protein-protein
- B–D · 458 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 165 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6UEK · Structure of Urocanate Hydratase from Trypanosoma cruzi in complex with NAD+ · 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 Q4D9S6
- Elsewhere: RCSB PDB 6UEK · PDBe 6UEK · UniProt Q4D9S6
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