Research workbench
Crystal Structure of ECR in complex with NADP+
Analyse Crystal Structure of ECR in complex with NADP+ in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6NA5
- Type
- protein
- Length
- 1,780 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.75
- Source
- Kitasatospora setae (strain ATCC 33774 / DSM 43861 / JCM 3304 / KCC A-0304 /…
- Molecule
- Putative crotonyl-CoA reductase
- UniProt
- E4N096
- Ligands
- NDP
- Pockets
- 18 · best druggability 0.84
Structure
x-ray diffraction · resolution 1.75 · 1 distinct chain · 37% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Putative crotonyl-CoA reductase | protein | 445 | 37% helix, 22% strand | E4N096 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, D, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 530 | 0.84 | 0.90 | 69 | empty |
| 2 | 630 | 0.84 | 0.89 | 81 | empty |
| 3 | 939 | 0.83 | 0.84 | 103 | NDP |
| 4 | 598 | 0.82 | 0.87 | 70 | empty |
| 5 | 1106 | 0.79 | 0.80 | 104 | NDP |
Interfaces
6 interfaces between chains.
- B–C · 1699 Ų buried · 30 hydrogen bonds · protein-protein
- A–D · 1690 Ų buried · 30 hydrogen bonds · protein-protein
- A–B · 1188 Ų buried · 17 hydrogen bonds · protein-protein
- C–D · 1164 Ų buried · 18 hydrogen bonds · protein-protein
- A–C · 1036 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 6NA5 · Crystal structure of ecr in complex with NADP+ · 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 6NA5 · PDBe 6NA5 · UniProt E4N096
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