MolNFT v1 · #26346 · protein
Crystal structure of human CBR1 in complex with hydroxy-pp
1WMA · Carbonyl reductase [NADPH] 1: “Crystal structure of human CBR1 in complex with hydroxy-pp”. X-ray diffraction, 3 ligands (AB3, NDP, SO4), 3 pockets (best druggability 0.70). MolNFT v1 #26346 on GenesisL1: 3D structure, binding sites…
- PDB
- 1WMA
- Type
- protein
- Length
- 275 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonyl reductase [NADPH] 1
- EC
- 1.1.1.184
- UniProt
- P16152
- Ligands
- AB3, NDP, SO4
- Pockets
- 3 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbonyl reductase [NADPH] 1 (EC 1.1.1.184) | protein | 275 | 48% helix, 16% strand | P16152 |
Ligands and binding sites
- AB3 · 3-(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenol · ligand · 2 copies · chains A
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- SO4 · Sulfate ion · ion · 7 copies · chains A
- PE5 · 3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol · additive · chains A
- P33 · 3,6,9,12,15,18-hexaoxaicosane-1,20-diol · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 449 | 0.70 | 0.81 | 48 | SO4, AB3, NDP |
| 2 | 80 | 0.38 | 0.77 | 12 | P33 |
| 3 | 79 | 0.33 | 0.75 | 15 | empty |
Compared structures
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 P16152
- Elsewhere: RCSB PDB 1WMA · PDBe 1WMA · UniProt P16152
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