MolNFT v1 · #77267 · protein
Structure of a probable enoyl-CoA HYDRATASE/ISOMERASE from mycobacterium abscessus atcc 19977 / dsm 44196
3R9Q: “Structure of a probable enoyl-CoA HYDRATASE/ISOMERASE from mycobacterium abscessus atcc 19977 / dsm 44196”. X-ray diffraction, 1 ligand (CL), 8 pockets (best druggability 0.73). MolNFT v1 #77267 on GenesisL1: 3D structure, binding…
- PDB
- 3R9Q
- Type
- protein
- Length
- 715 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-CoA HYDRATASE/ISOMERASE
- EC
- 4.2.1.17, 5.3.3.8
- UniProt
- B1MGI6
- Ligands
- CL
- Pockets
- 8 · best druggability 0.73
Structure
x-ray diffraction · 3 distinct chains · 42% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-CoA HYDRATASE/ISOMERASE (EC 4.2.1.17, 5.3.3.8) | protein | 233 | 42% helix, 18% strand | B1MGI6 |
| B | Enoyl-CoA HYDRATASE/ISOMERASE (EC 4.2.1.17, 5.3.3.8) | protein | 240 | 43% helix, 18% strand | B1MGI6 |
| C | Enoyl-CoA HYDRATASE/ISOMERASE (EC 4.2.1.17, 5.3.3.8) | protein | 242 | 42% helix, 17% strand | B1MGI6 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 98 | 0.73 | 0.95 | 23 | empty |
| 2 | 100 | 0.72 | 0.94 | 23 | empty |
| 3 | 58 | 0.71 | 0.98 | 30 | CL |
| 4 | 152 | 0.63 | 0.86 | 30 | empty |
| 5 | 210 | 0.61 | 0.81 | 32 | empty |
Interfaces
3 interfaces between chains.
- A–C · 1716 Ų buried · 28 hydrogen bonds · protein-protein
- B–C · 1650 Ų buried · 29 hydrogen bonds · protein-protein
- A–B · 1605 Ų buried · 27 hydrogen bonds · protein-protein
Compared structures
- 3R9Q · Structure of a probable enoyl-coa hydratase/isomerase from Mycobacterium abscessus ATCC… · 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 B1MGI6
- Elsewhere: RCSB PDB 3R9Q · PDBe 3R9Q · UniProt B1MGI6
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