5IU8: PDB entry 5IU8

Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12f at 2.0A resolution. Determined by X-ray diffraction at 2.0 Å resolution. Released 29 Jun 2016.

Method: X-ray diffraction
Resolution: 2.0 Å
Organisms: Homo sapiens, Escherichia coli
Chains: 1
Atoms: 3,831
Mol. weight: 57.56 kDa
Ligands: 6DZ, HTO, CLR, OLA
Released: 29 Jun 2016

Explore 5IU8 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

5IU8 contains 25 α-helices and 2 β-strands across 1 chain. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 25 helices, 2 β-strands

Element	Residues	Length	Sheet
α-helix	2-33	32
α-helix	35-37	3
α-helix	40-54	15
α-helix	55-59	5
α-helix	60-66	7
β-strand	71-73	3	1
α-helix	74-107	34
α-helix	109-111	3
α-helix	112-115	4
α-helix	118-136	19
α-helix	138-141	4
α-helix	151-156	6
α-helix	159-160	2
β-strand	163-165	3	1
α-helix	168-171	4
α-helix	174-175	2
α-helix	176-187	12
α-helix	188-1018	39
α-helix	1023-1041	19
α-helix	1060-1080	21
α-helix	1084-1092	9
α-helix	1094-1097	4
α-helix	1098-1102	5
α-helix	1103-258	44
α-helix	263-266	4
α-helix	267-291	25
α-helix	293-304	12

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a	A	protein	433	Homo sapiens, Escherichia coli	P0ABE7 (AlphaFold model), P29274 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>5IU8_1 Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a (chains A)
DYKDDDDGAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAA
DILVGVLAIPFAITISTGFCAACHGCLFIACFVLVLAQSSIFSLLAIAIDRYIAIAIPLR
YNGLVTGTRAAGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKAHSQGCGEGQVACLFEDV
VPMNYMVYFNFFACVLVPLLLMLGVYLRIFAAARRQLADLEDNWETLNDNLKVIEKADNA
AQVKDALTKMRAAALDAQKATPPKLEDKSPDSPEMKDFRHGFDILVGQIDDALKLANEGK
VKEAQAAAEQLKTTRNAYIQKYLERARSTLQKEVHAAKSAAIIAGLFALCWLPLHIINCF
TFFCPDCSHAPLWLMYLAIVLAHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFK
AAAHHHHHHHHHH

Ligands and cofactors

ID	Name	Formula	Copies
6DZ	2-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3…	C15 H21 N9 O	1
HTO	Heptane-1,2,3-triol	C7 H16 O3	1
CLR	Cholesterol	C27 H46 O	4
OLA	Oleic acid	C18 H34 O2	19
OLB	(2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate	C21 H40 O4	2
OLC	(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate	C21 H40 O4	4

Water and common crystallization additives (NA) are not listed.

Primary citation

Controlling the Dissociation of Ligands from the Adenosine A2A Receptor through Modulation of Salt Bridge Strength. Segala, E., Guo, D., Cheng, R.K. et al. J Med Chem (2016) 59:6470-6479. DOI 10.1021/acs.jmedchem.6b00653 · PubMed

Other PDB entries of the same protein (UniProt P0ABE7 (AlphaFold model), which also has an AlphaFold model), best resolution first:

6DYF 1.1 Å, Cu(II)-bound structure of the engineered cyt cb562 variant, CH3Y
5YO6 1.2 Å, Crystal Structure of B562RIL with engineered disulfide bond T9C-A36C
4JEA 1.22 Å, Crystal structure of an engineered Zn-RIDC1 construct with four interfacial disulfide…
7LSJ 1.26 Å, Cu-bound crystal structure of the engineered cyt cb562 variant, DiCyt2 - H63A,…
7MK4 1.27 Å, Co-bound crystal structure of the engineered cyt cb562 variant, DiCyt2
6DYC 1.33 Å, Co(II)-bound structure of the engineered cyt cb562 variant, CH3
5YO4 1.37 Å, Crystal Structure of B562RIL with engineered disulfide bond K27C-A79C
256B 1.4 Å, Improvement of the 2.5 Å resolution model of cytochrome B562 by redetermining the…
6OT4 1.4 Å, Bimetallic dodecameric cage design 2 (BMC2) from cytochrome cb562
7LRV 1.4 Å, Ni-bound crystal structure of the engineered cyt cb562 variant, DiCyt2, crystallized in…
9PQ4 1.48 Å, Bi-bound structure of the H77C variant of TriCyt2
6DYG 1.49 Å, Fe(II)-bound structure of the engineered cyt cb562 variant, CH3Y

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