MolNFT v1 · #176957 · protein
Crystal structure of a novel ALPHA/BETA hydrolase in apo form in complex with citrate
7E30: “Crystal structure of a novel ALPHA/BETA hydrolase in apo form in complex with citrate”. X-ray diffraction, 1 ligand (SO4), 4 pockets (best druggability 0.66). MolNFT v1 #176957 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 7E30
- Type
- protein
- Length
- 516 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ALPHA/BETA hydrolase
- Ligands
- SO4
- Pockets
- 4 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 29% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | ALPHA/BETA hydrolase | protein | 258 | 29% helix, 22% strand | — |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 2 copies · chains A, B
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 3 copies · chains A, B
- CIT · Citric acid · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 253 | 0.66 | 0.83 | 36 | MPD |
| 2 | 79 | 0.58 | 0.88 | 18 | CIT, MPD |
| 3 | 97 | 0.43 | 0.78 | 19 | empty |
| 4 | 56 | 0.27 | 0.74 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 630 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 7E30 · Crystal structure of a novel alpha/beta hydrolase in apo form in complex with citrate · 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
- Elsewhere: RCSB PDB 7E30 · PDBe 7E30
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