MolNFT v1 · #115097 · protein
Crystal structure of a putative enoyl-CoA HYDRATASE/ISOMERASE family protein from hyphomonas neptunium
5C9G: “Crystal structure of a putative enoyl-CoA HYDRATASE/ISOMERASE family protein from hyphomonas neptunium”. X-ray diffraction, 1 ligand (MLT), 10 pockets (best druggability 0.81). MolNFT v1 #115097 on GenesisL1: 3D structure, binding…
- PDB
- 5C9G
- Type
- protein
- Length
- 1,587 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-CoA HYDRATASE/ISOMERASE family protein
- UniProt
- Q0C365
- Ligands
- MLT
- Pockets
- 10 · best druggability 0.81
Structure
x-ray diffraction · 4 distinct chains · 52% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Enoyl-CoA HYDRATASE/ISOMERASE family protein | protein | 273 | 52% helix, 15% strand | Q0C365 |
| B | Enoyl-CoA HYDRATASE/ISOMERASE family protein | protein | 261 | 52% helix, 16% strand | Q0C365 |
| C, E | Enoyl-CoA HYDRATASE/ISOMERASE family protein | protein | 259 | 51% helix, 16% strand | Q0C365 |
| F | Enoyl-CoA HYDRATASE/ISOMERASE family protein | protein | 262 | 51% helix, 15% strand | Q0C365 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1078 | 0.81 | 0.83 | 104 | empty |
| 2 | 991 | 0.81 | 0.83 | 99 | empty |
| 3 | 300 | 0.78 | 0.89 | 39 | empty |
| 4 | 635 | 0.78 | 0.83 | 68 | empty |
| 5 | 506 | 0.78 | 0.85 | 59 | empty |
Interfaces
9 interfaces between chains.
- A–B · 1622 Ų buried · 12 hydrogen bonds · protein-protein
- B–C · 1584 Ų buried · 13 hydrogen bonds · protein-protein
- D–E · 1578 Ų buried · 14 hydrogen bonds · protein-protein
- D–F · 1553 Ų buried · 10 hydrogen bonds · protein-protein
- E–F · 1549 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 22 modified (engineered).
Compared structures
- 5C9G · Crystal Structure of a Putative enoyl-CoA hydratase/isomerase family protein from… · 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 Q0C365
- Elsewhere: RCSB PDB 5C9G · PDBe 5C9G · UniProt Q0C365
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