Research workbench
Crystal structure of molinate hydrolase
Analyse Crystal structure of molinate hydrolase in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4WGX
- Type
- protein
- Length
- 1,860 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Molinate hydrolase
- UniProt
- G2XLB0
- Ligands
- CO
- Pockets
- 20 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Molinate hydrolase | protein | 465 | 37% helix, 18% strand | G2XLB0 |
Ligands and binding sites
- CO · Cobalt (II) ion · metal · 5 copies · chains A, B, C, D
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 6 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, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 264 | 0.78 | 0.90 | 41 | MPD |
| 2 | 107 | 0.76 | 0.96 | 27 | MPD |
| 3 | 99 | 0.76 | 0.97 | 25 | MPD |
| 4 | 99 | 0.75 | 0.96 | 27 | MPD |
| 5 | 120 | 0.63 | 0.87 | 17 | empty |
Interfaces
5 interfaces between chains.
- C–D · 1368 Ų buried · 24 hydrogen bonds · protein-protein
- A–B · 1365 Ų buried · 22 hydrogen bonds · protein-protein
- A–C · 309 Ų buried · 8 hydrogen bonds · protein-protein
- B–D · 277 Ų buried · 5 hydrogen bonds · protein-protein
- B–C · 63 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4WGX · Crystal Structure of Molinate Hydrolase · 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 G2XLB0
- Elsewhere: RCSB PDB 4WGX · PDBe 4WGX · UniProt G2XLB0
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