MolNFT v1 · #66256 · protein
Crystal structure of maleylacetate reductase from agrobacterium tumefaciens
3HL0: “Crystal structure of maleylacetate reductase from agrobacterium tumefaciens”. X-ray diffraction, 2 ligands (NAD, CA), 8 pockets (best druggability 0.79). MolNFT v1 #66256 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3HL0
- Type
- protein
- Length
- 701 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Maleylacetate reductase
- UniProt
- A9CHP3
- Ligands
- NAD, CA
- Pockets
- 8 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 58% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Maleylacetate reductase | protein | 351 | 57% helix, 12% strand | A9CHP3 |
| B | Maleylacetate reductase | protein | 350 | 59% helix, 12% strand | A9CHP3 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · chains A
- CA · Calcium ion · metal · 2 copies · chains A, B
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 446 | 0.79 | 0.88 | 48 | NAD |
| 2 | 129 | 0.64 | 0.87 | 37 | empty |
| 3 | 163 | 0.63 | 0.85 | 29 | empty |
| 4 | 172 | 0.52 | 0.78 | 26 | empty |
| 5 | 135 | 0.51 | 0.80 | 31 | empty |
Interfaces
1 interface between chains.
- A–B · 931 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 22 modified (engineered).
Compared structures
- 3HL0 · Crystal structure of Maleylacetate reductase from Agrobacterium tumefaciens · 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 A9CHP3
- Elsewhere: RCSB PDB 3HL0 · PDBe 3HL0 · UniProt A9CHP3
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