MolNFT v1 · #157777 · protein
Crystal structure of apo-form of ecr
6NA3 · Putative crotonyl-CoA reductase: “Crystal structure of apo-form of ecr”. X-ray diffraction, 2 ligands (VES, CL), 18 pockets (best druggability 0.85). MolNFT v1 #157777 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6NA3
- Type
- protein
- Length
- 1,779 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative crotonyl-CoA reductase
- UniProt
- E4N096
- Ligands
- VES, CL
- Pockets
- 18 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Putative crotonyl-CoA reductase | protein | 445 | 36% helix, 23% strand | E4N096 |
| D | Putative crotonyl-CoA reductase | protein | 444 | 36% helix, 22% strand | E4N096 |
Ligands and binding sites
- VES · Pyrrolidine · ligand · 8 copies · chains A, B, C, D
- CL · Chloride ion · ion · 5 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 838 | 0.85 | 0.88 | 96 | VES |
| 2 | 488 | 0.83 | 0.90 | 57 | CL |
| 3 | 460 | 0.82 | 0.90 | 53 | CL |
| 4 | 1072 | 0.77 | 0.79 | 95 | VES |
| 5 | 731 | 0.76 | 0.81 | 65 | empty |
Interfaces
6 interfaces between chains.
- B–D · 1659 Ų buried · 27 hydrogen bonds · protein-protein
- A–C · 1658 Ų buried · 27 hydrogen bonds · protein-protein
- A–D · 1213 Ų buried · 16 hydrogen bonds · protein-protein
- B–C · 1206 Ų buried · 17 hydrogen bonds · protein-protein
- A–B · 1069 Ų buried · 26 hydrogen bonds · protein-protein
Compared structures
- 6NA3 · Crystal Structure of Apo-form of ECR · 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 E4N096
- Elsewhere: RCSB PDB 6NA3 · PDBe 6NA3 · UniProt E4N096
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