MolNFT v1 · #98020 · protein
The crystal structure of angucycline C-6 ketoreductase lanv with bound NADP and 11-deoxy-6-oxylandomycinone
4KWI · Reductase homolog: “The crystal structure of angucycline C-6 ketoreductase lanv with bound NADP and 11-deoxy-6-oxylandomycinone”. X-ray diffraction, 2 ligands (NAP, 1TJ), 4 pockets (best druggability 0.72). MolNFT v1 #98020 on…
- PDB
- 4KWI
- Type
- protein
- Length
- 508 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Reductase homolog
- UniProt
- Q9ZGC1
- Ligands
- NAP, 1TJ
- Pockets
- 4 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Reductase homolog | protein | 252 | 48% helix, 15% strand | Q9ZGC1 |
| B | Reductase homolog | protein | 256 | 47% helix, 15% strand | Q9ZGC1 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- 1TJ · 1,8-dihydroxy-3-methyltetraphene-6,7,12(5H)-trione · ligand · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 610 | 0.72 | 0.79 | 50 | NAP, 1TJ |
| 2 | 534 | 0.69 | 0.79 | 47 | NAP, 1TJ |
| 3 | 137 | 0.50 | 0.79 | 20 | empty |
| 4 | 219 | 0.49 | 0.75 | 26 | empty |
Interfaces
1 interface between chains.
- A–B · 1628 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 4KWI · The crystal structure of angucycline C-6 ketoreductase LanV with bound NADP and… · 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 Q9ZGC1
- Elsewhere: RCSB PDB 4KWI · PDBe 4KWI · UniProt Q9ZGC1
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