2026-05-16_00000137|ligand|7IOF

Crystal structure of A2A in complex with FU99-31; X-ray diffraction 1.90Å

Protein #1 433 residues (89% resolved)

Raw Sequence ...

DYKDDDDGAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADILVGVLAIPFAITISTGFCAACHGCLFIACFVLVLAQSSIFSLLAIAIDRYIAIAIPLRYNGLVTGTRAAGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKAHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFAAARRQLADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGKVKEAQAAAEQLKTTRNAYIQKYLERARSTLQKEVHAAKSAAIIAGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAAHHHHHHHHHH

Canonical Sequence ...

Non polymer #2 A1CPL

InChI=1S/C13H13ClN4OS/c1-8-15-12(19-18-8)3-2-6-20-13-16-10-5-4-9(14)7-11(10)17-13/h4-5,7H,2-3,6H2,1H3,(H,16,17)

SMILES: Cc1nc(on1)CCCSc2[nH]c3ccc(cc3n2)Cl

Cc1nc(on1)CCCSc2[nH]c3ccc(cc3n2)Cl

Non polymer #3 CLR

InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

Non polymer #4 NA

InChI=1S/Na/q+1

SMILES: [Na+]

[Na+]

Non polymer #5 OLA

InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-

SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)O

CCCCCCCC\C=C/CCCCCCCC(=O)O

Non polymer #6 OLC

InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m1/s1

SMILES: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO)O

CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO)O

Non polymer #7 PEG

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

SMILES: C(COCCO)O

C(COCCO)O

Non polymer #8 TEP

InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)

SMILES: CN1c2c([nH]cn2)C(=O)N(C1=O)C

CN1c2c([nH]cn2)C(=O)N(C1=O)C

Biounit #1 monomer

Reference