Research workbench
Crystal structure of human sepiapterin reductase in complex with sulfapyridine
Analyse Crystal structure of human sepiapterin reductase in complex with sulfapyridine in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4HWK
- Type
- protein
- Length
- 1,028 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sepiapterin reductase
- EC
- 1.1.1.153
- UniProt
- P35270
- Ligands
- NAP, SFY, SO4
- Pockets
- 8 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Sepiapterin reductase (EC 1.1.1.153) | protein | 257 | 47% helix, 18% strand | P35270 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
- SFY · 4-amino-N-(pyridin-2-yl)benzenesulfonamide · ligand · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 9 copies · chains A, B, C, D
- GOL · Glycerol · additive · 7 copies · chains A, B, C
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 481 | 0.76 | 0.84 | 48 | NAP, GOL, SFY, PEG |
| 2 | 491 | 0.76 | 0.84 | 50 | NAP, GOL, SFY, PEG |
| 3 | 501 | 0.76 | 0.84 | 49 | NAP, GOL, SFY |
| 4 | 494 | 0.76 | 0.84 | 51 | NAP, SFY |
| 5 | 88 | 0.41 | 0.78 | 19 | empty |
Interfaces
3 interfaces between chains.
- A–C · 1959 Ų buried · 19 hydrogen bonds · protein-protein
- B–D · 1952 Ų buried · 17 hydrogen bonds · protein-protein
- A–B · 497 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4HWK · Crystal structure of human sepiapterin reductase in complex with sulfapyridine · the same entry in another collection · chain A against A, TM-score 1.00
- P35270 · AlphaFold monomer V2.0 prediction for sepiapterin reductase (P35270) · 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 P35270
- Elsewhere: RCSB PDB 4HWK · PDBe 4HWK · UniProt P35270
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