MolNFT v1 · #95894 · protein
Crystal structure of mandelate RACEMASE/MUCONATE lactonizing enzyme from jannaschia sp. CCS1
4J3Z: “Crystal structure of mandelate RACEMASE/MUCONATE lactonizing enzyme from jannaschia sp. CCS1”. X-ray diffraction, 20 pockets (best druggability 0.87). MolNFT v1 #95894 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4J3Z
- Type
- protein
- Length
- 3,101 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mandelate RACEMASE/MUCONATE lactonizing enzyme
- UniProt
- Q28RT0
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 4 distinct chains · 40% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mandelate RACEMASE/MUCONATE lactonizing enzyme | protein | 388 | 39% helix, 17% strand | Q28RT0 |
| B, C, F, G | Mandelate RACEMASE/MUCONATE lactonizing enzyme | protein | 386 | 39% helix, 17% strand | Q28RT0 |
| D | Mandelate RACEMASE/MUCONATE lactonizing enzyme | protein | 393 | 41% helix, 17% strand | Q28RT0 |
| E, H | Mandelate RACEMASE/MUCONATE lactonizing enzyme | protein | 388 | 41% helix, 17% strand | Q28RT0 |
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1047 | 0.87 | 0.88 | 158 | empty |
| 2 | 225 | 0.82 | 0.95 | 43 | empty |
| 3 | 224 | 0.82 | 0.95 | 40 | empty |
| 4 | 216 | 0.82 | 0.95 | 35 | empty |
| 5 | 202 | 0.81 | 0.96 | 49 | empty |
Interfaces
16 interfaces between chains.
- A–C · 2153 Ų buried · 35 hydrogen bonds · protein-protein
- E–G · 2145 Ų buried · 42 hydrogen bonds · protein-protein
- B–D · 2135 Ų buried · 43 hydrogen bonds · protein-protein
- F–H · 2108 Ų buried · 44 hydrogen bonds · protein-protein
- A–D · 1118 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 4J3Z · Crystal structure of mandelate racemase/muconate lactonizing enzyme from Jannaschia sp.… · 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 Q28RT0
- Elsewhere: RCSB PDB 4J3Z · PDBe 4J3Z · UniProt Q28RT0
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