MolNFT v1 · #137452 · protein

Discovery of clinical candidate N-{(1S)-1-[3-fluoro-4- (TRIFLUOROMETHOXY)PHENYL]-2-methoxyethyl}-7-methoxy-2-oxo-2,3- DIHYDROPYRIDO[2,3-B]PYRAZINE-4(1H)-carboxamide (tak-915), a highly potent, selective, and brain-penetrating phosphodiesterase 2A inhibitor for the treatment of cognitive disorders

5VP0: “Discovery of clinical candidate N-{(1S)-1-[3-fluoro-4- (TRIFLUOROMETHOXY)PHENYL]-2-methoxyethyl}-7-methoxy-2-o…”. X-ray diffraction, 3 ligands (9GJ, ZN, MG). MolNFT v1 #137452 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 5VP0
Type: protein
Length: 984 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
UniProt: O00408
Ligands: 9GJ, ZN, MG

Structure

x-ray diffraction · 3 distinct chains.

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	—	protein	334	—	O00408
B	—	protein	339	—	O00408
C	—	protein	311	—	O00408

Ligands and binding sites

9GJ · N-{(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide · ligand · 3 copies · chains A, B, C
ZN · Zinc ion · metal · 3 copies · chains A, B, C
MG · Magnesium ion · metal · 3 copies · chains A, B, C

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Compared structures

5VP0 · Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4-(trifluoromethoxy)phenyl]-2-methoxye… · 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 O00408
Elsewhere: RCSB PDB 5VP0 · PDBe 5VP0 · UniProt O00408

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