2024-06-22_00000240|ligand|8UF6

Structure of Trek-1(K2P2.1) with ML336; X-ray diffraction 2.90Å

Protein #1 287 residues (98% resolved)

Raw Sequence ...

SDSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREKFLRAHPCVSDQELDELIQQIVAAINAGIIPLGASSNQVSHWDLGSSFFFAGTVITTIGFGNISPRTEGGKIFCIIYALLGIPLFGFLLAGVGDQLGTIFGKGIAKVEDTFIKWNVSQTKIRIISTIIFILFGCVLFVALPAVIFKHIEGWSALDAIYFVVITLTTIGFGDYVAGGSDIEYLDFYKPVVWFWILVGLAYFAAVLSMIGDWLRVIAKKTKEAVGEFRAHAAEWTANV

Canonical Sequence ...

Non polymer #2 16C

InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1

SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](C=CCCCCCCCCCCCCC)O

CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](C=CCCCCCCCCCCCCC)O

Non polymer #3 1PE

InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2

SMILES: C(COCCOCCOCCOCCO)O

C(COCCOCCOCCOCCO)O

Non polymer #4 CD

InChI=1S/Cd/q+2

SMILES: [Cd+2]

[Cd+2]

Non polymer #5 D10

InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3

SMILES: CCCCCCCCCC

CCCCCCCCCC

Non polymer #6 D12

InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3

SMILES: CCCCCCCCCCCC

CCCCCCCCCCCC

Non polymer #7 K

InChI=1S/K/q+1

SMILES: [K+]

[K+]

Non polymer #8 OCT

InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3

SMILES: CCCCCCCC

CCCCCCCC

Non polymer #9 R16

InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3

SMILES: CCCCCCCCCCCCCCCC

CCCCCCCCCCCCCCCC

Non polymer #10 WRZ

InChI=1S/C17H16Cl2N2O2/c1-2-16(22)21-14-7-4-11(5-8-14)17(23)20-10-12-3-6-13(18)9-15(12)19/h3-9H,2,10H2,1H3,(H,20,23)(H,21,22)

SMILES: CCC(=O)Nc1ccc(cc1)C(=O)NCc2ccc(cc2Cl)Cl

CCC(=O)Nc1ccc(cc1)C(=O)NCc2ccc(cc2Cl)Cl

Biounit #1 homo-dimer

Reference