8JT8: 5-HT2AR

Crystal structure of 5-HT2AR in complex with (R)-IHCH-7179. Determined by X-ray diffraction at 2.7 Å resolution. Released 28 Feb 2024.

Method: X-ray diffraction
Resolution: 2.7 Å
Organisms: Homo sapiens, Escherichia coli
Chains: 1
Atoms: 2,930
Mol. weight: 46.08 kDa
Ligands: CLR, OLC, EZX, MG
Released: 28 Feb 2024

Explore 8JT8 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

8JT8 contains 18 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: 18 helices, 2 β-strands

Element	Residues	Length	Sheet
α-helix	76-101	26
α-helix	103-105	3
α-helix	108-122	15
α-helix	123-127	5
α-helix	128-136	9
α-helix	145-147	3
α-helix	148-175	28
α-helix	189-206	18
α-helix	209-214	6
α-helix	218-221	4
β-strand	222-223	2	1
β-strand	226-227	2	1
α-helix	232-239	8
α-helix	240-244	5
α-helix	245-1017	38
α-helix	1023-1039	17
α-helix	1068-1080	13
α-helix	1084-348	59
α-helix	355-383	29
α-helix	385-395	11

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
5-hydroxytryptamine receptor 2A,Soluble cytochrome b562	A	protein	376	Homo sapiens, Escherichia coli	P0ABE7 (AlphaFold model), P28223 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>8JT8_1 5-hydroxytryptamine receptor 2A,Soluble cytochrome b562 (chains A)
GGTHLQEKNWSALLTAVVIILTIAGNILVIMAVSLEKKLQNATNYFLMSLAIADMLLGFL
VMPVSMLTILYGYRWPLPSKLCAVWIYLDVLFSTAKIWHLCAISLDRYVAIQNPIHHSRF
NSRTKAFLKIIAVWTISVGISMPIPVFGLQDDSKVFKEGSCLLADDNFVLIGSFVSFFIP
LTIMVITYFLTIKSLQKEAADLEDNWETLNDNLKVIEKADNAAQVKDALTKMRAAALDAG
SGSGDILVGQIDDALKLANEGKVKEAQAAAEQLKTTINAYIQKYGQSISNEQKACKVLGI
VFFLFVVMWCPFFITNIMAVICKESCNEDVIGALLNVFVWIGYLNSAVNPLVYTLFNKTY
RSAFSRYIQCQYKENK

Ligands and cofactors

ID	Name	Formula	Copies
CLR	Cholesterol	C27 H46 O	2
OLC	(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate	C21 H40 O4	7
EZX	1-(4-fluorophenyl)-4-[(7R)-2,5,11-triazatetracyclo[7.6.1.0^2,7.0^12,16]hexadeca…	C23 H24 F N3 O	1
MG	Magnesium ion	Mg	1

Water and common crystallization additives (PEG, 1PE) are not listed.

Primary citation

Flexible scaffold-based cheminformatics approach for polypharmacological drug design. Chen, Z., Yu, J., Wang, H. et al. Cell (2024) 187:2194-2208.e22. DOI 10.1016/j.cell.2024.02.034 · 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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