Research workbench
Chimera of alcohol dehydrogenase by exchange of the cofactor binding domain res 153-295 of T. brockii adh by C. beijerinckii adh
Analyse Chimera of alcohol dehydrogenase by exchange of the cofactor binding domain res… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3FSR
- Type
- protein
- Length
- 1,408 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- NADP-dependent alcohol dehydrogenase
- EC
- 1.1.1.2
- UniProt
- P14941, P25984
- Ligands
- ZN, CL
- Pockets
- 13 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 30% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | NADP-dependent alcohol dehydrogenase (EC 1.1.1.2) | protein | 352 | 30% helix, 27% strand | P14941, P25984 |
Ligands and binding sites
- ZN · Zinc ion · metal · 6 copies · chains A, C, B, D
- CL · Chloride ion · ion · chains D
- EDO · 1,2-ethanediol · additive · 5 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 462 | 0.76 | 0.84 | 53 | ZN, EDO |
| 2 | 923 | 0.76 | 0.79 | 64 | empty |
| 3 | 883 | 0.75 | 0.79 | 74 | ZN, EDO |
| 4 | 526 | 0.74 | 0.82 | 55 | EDO |
| 5 | 515 | 0.74 | 0.82 | 55 | EDO |
Interfaces
6 interfaces between chains.
- A–C · 1889 Ų buried · 32 hydrogen bonds · protein-protein
- B–D · 1870 Ų buried · 33 hydrogen bonds · protein-protein
- C–D · 1128 Ų buried · 22 hydrogen bonds · protein-protein
- A–B · 1123 Ų buried · 21 hydrogen bonds · protein-protein
- B–C · 734 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 3FSR · Chimera of alcohol dehydrogenase by exchange of the cofactor binding domain res 153-295… · the same entry in another collection · chain A against A, TM-score 1.00
- P14941 · AlphaFold monomer V2.0 prediction for NADP-dependent isopropanol dehydrogenase (P14941) · a predicted model of the same protein · chain A against A, TM-score 1.00
- P25984 · AlphaFold monomer V2.0 prediction for NADP-dependent isopropanol dehydrogenase (P25984) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P14941
- Every structure of UniProt P25984
- Elsewhere: RCSB PDB 3FSR · PDBe 3FSR · UniProt P14941 · UniProt P25984
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