6PS3: PDB entry 6PS3

XFEL beta2 AR structure by ligand exchange from Timolol to Carvedilol. Determined by X-ray diffraction at 2.5 Å resolution. Released 13 Nov 2019.

Method: X-ray diffraction
Resolution: 2.5 Å
Organisms: Homo sapiens, Enterobacteria phage T4
Chains: 1
Atoms: 3,713
Mol. weight: 62.22 kDa
Ligands: CVD, CLR, OLA, OLC
Released: 13 Nov 2019

Explore 6PS3 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

6PS3 contains 27 α-helices and 6 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: 27 helices, 6 β-strands

Element	Residues	Length	Sheet
α-helix	30-60	31
α-helix	62-64	3
α-helix	67-81	15
α-helix	82-86	5
α-helix	87-96	10
α-helix	102-135	34
α-helix	147-170	24
α-helix	179-186	8
α-helix	197-204	8
α-helix	205-209	5
α-helix	210-228	19
α-helix	1003-1011	9
β-strand	1014-1015	2	1
β-strand	1016	1	2
β-strand	1017-1019	3	1
β-strand	1025-1028	4	1
β-strand	1031-1034	4	1
α-helix	1039-1050	12
β-strand	1057	1	2
α-helix	1060-1080	21
α-helix	1085-1089	5
α-helix	1093-1111	19
α-helix	1115-1122	8
α-helix	1126-1134	9
α-helix	1137-1141	5
α-helix	1143-1155	13
α-helix	1159-1161	3
α-helix	267-298	32
α-helix	305-317	13
α-helix	318-320	3
α-helix	322-325	4
α-helix	326-328	3
α-helix	330-339	10

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Fusion protein of Beta-2 adrenergic receptor and T4 Lysozyme	A	protein	506	Homo sapiens, Enterobacteria phage T4	D9IEF7, P07550 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>6PS3_1 Fusion protein of Beta-2 adrenergic receptor and T4 Lysozyme (chains A)
MKTIIALSYIFCLVFADYKDDDDAMGQPGNGSAFLLAPNRSHAPDHDVTQQRDEVWVVGM
GIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILM
KMWTFGNFWCEFWTSIDVLCVTASIWTLCVIAVDRYFAITSPFKYQSLLTKNKARVIILM
VWIVSGLTSFLPIQMHWYRATHQEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMV
FVYSRVFQEAKRQLNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELD
KAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMG
ETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKFCLKE
HKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCR
SPDFRIAFQELLCLRRSSLKHHHHHH

Ligands and cofactors

ID	Name	Formula	Copies
CVD	(2S)-1-(8H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol	C24 H26 N2 O4	1
CLR	Cholesterol	C27 H46 O	1
OLA	Oleic acid	C18 H34 O2	4
OLC	(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate	C21 H40 O4	6

Water and common crystallization additives (SO4) are not listed.

Primary citation

Toward G protein-coupled receptor structure-based drug design using X-ray lasers. Ishchenko, A., Stauch, B., Han, G.W. et al. IUCrJ (2019) 6:1106-1119. DOI 10.1107/S2052252519013137 · PubMed

Other PDB entries of the same protein (UniProt D9IEF7), best resolution first:

7LOG 0.99 Å, T4 lysozyme mutant L99A in complex with 3-butylpyridine
9DJK 1.04 Å, T4 Lysozyme D127H/V131H
7XE7 1.05 Å, T4 lysozyme mutant-S44C/C54T/N68C/A93C/C97A/T115C, pH10
7LXA 1.07 Å, T4 lysozyme mutant L99A
9DJM 1.08 Å, T4 Lysozyme K147H/T151H
7XE6 1.1 Å, T4 lysozyme mutant-S44C/C54T/N68C/A93C/C97A/T115C, pH7
7XEA 1.1 Å, T4 lysozyme mutant-S44C/C54T/N68C/A93C/C97A/T115C, DMSO 40%, and then backsoaking
9DJI 1.1 Å, T4 Lysozyme R119H/Q123H
9DJD 1.11 Å, T4 Lysozyme A73H/G77H/Y139F co-crystallized with Cu(II)-NTA
8F11 1.12 Å, T4 lysozyme with a 2,6-diazaadamantane nitroxide (DZD) spin label
9DJB 1.13 Å, T4 Lysozyme A73H/G77H
9DJC 1.13 Å, T4 Lysozyme A73H/G77H/Y139F

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