MolNFT v1 · #177564 · protein
Carbonyl reductase variant 4 (R123C/L209P/F183Y/V61K) from serratia marcescens complexed with NADP+
7EMG · 3-oxoacyl-[acyl-carrier-protein] reductase: “Carbonyl reductase variant 4 (R123C/L209P/F183Y/V61K) from serratia marcescens complexed with NADP+”. X-ray diffraction, 1 ligand (NDP), 3 pockets (best druggability 0.66). MolNFT v1…
- PDB
- 7EMG
- Type
- protein
- Length
- 476 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-oxoacyl-[acyl-carrier-protein] reductase
- EC
- 1.1.1.100
- UniProt
- A0A0G8B235
- Ligands
- NDP
- Pockets
- 3 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 50% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-oxoacyl-[acyl-carrier-protein] reductase (EC 1.1.1.100) | protein | 233 | 51% helix, 17% strand | A0A0G8B235 |
| B | 3-oxoacyl-[acyl-carrier-protein] reductase (EC 1.1.1.100) | protein | 243 | 49% helix, 16% strand | A0A0G8B235 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 547 | 0.66 | 0.77 | 48 | NDP |
| 2 | 371 | 0.59 | 0.76 | 43 | NDP, EDO |
| 3 | 219 | 0.56 | 0.78 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 1662 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 7EMG · Carbonyl Reductase Variant 4 (R123C/L209P/F183Y/V61K) from Serratia marcescens complexed… · 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 A0A0G8B235
- Elsewhere: RCSB PDB 7EMG · PDBe 7EMG · UniProt A0A0G8B235
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