MolNFT v1 · #97325 · protein
Crystal structure of maleylacetoacetate isomerase from anaeromyxobacter dehalogenans 2CP-1, target efi-507175, with bound dicarboxyethyl glutathione and citrate in the active site
4KAE: “Crystal structure of maleylacetoacetate isomerase from anaeromyxobacter dehalogenans 2CP-1, target…”. X-ray diffraction, 1 ligand (TGG), 3 pockets (best druggability 0.77). MolNFT v1 #97325 on GenesisL1: 3D structure, binding sites…
- PDB
- 4KAE
- Type
- protein
- Length
- 435 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Maleylacetoacetate isomerase
- EC
- 5.2.1.2
- UniProt
- B8J605
- Ligands
- TGG
- Pockets
- 3 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 55% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Maleylacetoacetate isomerase (EC 5.2.1.2) | protein | 220 | 55% helix, 10% strand | B8J605 |
| B | Maleylacetoacetate isomerase (EC 5.2.1.2) | protein | 215 | 55% helix, 11% strand | B8J605 |
Ligands and binding sites
- TGG · Gamma-glutamyl-S-(1,2-dicarboxyethyl)cysteinylglycine · ligand · 2 copies · chains A, B
- CIT · Citric acid · additive · chains A
- GOL · Glycerol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 600 | 0.77 | 0.83 | 71 | TGG, GOL |
| 2 | 743 | 0.76 | 0.81 | 48 | TGG, CIT |
| 3 | 75 | 0.36 | 0.76 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 1954 Ų buried · 21 hydrogen bonds · protein-protein
Compared structures
- 4KAE · Crystal structure of Maleylacetoacetate isomerase from Anaeromyxobacter dehalogenans… · 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 B8J605
- Elsewhere: RCSB PDB 4KAE · PDBe 4KAE · UniProt B8J605
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