MolNFT v1 · #152063 · protein
Sepiapterin reductase in complex with compound 2
6I6C: “Sepiapterin reductase in complex with compound 2”. X-ray diffraction, 2 ligands (NAP, H4H), 5 pockets (best druggability 0.78). MolNFT v1 #152063 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6I6C
- Type
- protein
- Length
- 523 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sepiapterin reductase
- EC
- 1.1.1.153
- UniProt
- P35270
- Ligands
- NAP, H4H
- Pockets
- 5 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sepiapterin reductase (EC 1.1.1.153) | protein | 266 | 48% helix, 17% strand | P35270 |
| B | 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 · 2 copies · chains A, B
- H4H · (1~{R},2~{S},4~{S})-~{N}-(3-chloranyl-4-cyano-phenyl) sulfonylbicyclo[2.2.1]heptane-2-carboxamide · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 7 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 495 | 0.78 | 0.85 | 49 | NAP, H4H, EDO |
| 2 | 518 | 0.77 | 0.84 | 51 | NAP, H4H, EDO |
| 3 | 85 | 0.39 | 0.77 | 14 | empty |
| 4 | 58 | 0.38 | 0.80 | 15 | empty |
| 5 | 76 | 0.34 | 0.76 | 16 | EDO |
Interfaces
1 interface between chains.
- A–B · 1948 Ų buried · 12 hydrogen bonds · protein-protein
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 P35270
- Elsewhere: RCSB PDB 6I6C · PDBe 6I6C · UniProt P35270
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