8AX5: CGRP receptor ectodomain heterodimer

Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic inhibitor HTL0029881. Determined by X-ray diffraction at 2.75 Å resolution. Released 7 Dec 2022.

Method
X-ray diffraction
Resolution
2.75 Å
Organisms
Escherichia coli K-12, Homo sapiens
Chains
1
Atoms
4,522
Mol. weight
67.45 kDa
Ligands
OKU
Released
7 Dec 2022

Explore 8AX5 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

8AX5 contains 34 α-helices and 37 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: 34 helices, 37 β-strands

ElementResiduesLengthSheet
β-strand511
β-strand811
β-strand9-1242
α-helix19-3315
β-strand37-4042
α-helix45-5410
β-strand61-6552
α-helix67-748
β-strand7813
α-helix79-813
α-helix85-884
β-strand9114
α-helix93-986
β-strand10015
β-strand10515
β-strand108-11362
β-strand116-12056
β-strand13017
α-helix131-1333
α-helix134-1429
β-strand147-14936
α-helix156-1638
β-strand169-17468
β-strand177-18488
α-helix188-20215
α-helix212-2209
β-strand224-22966
α-helix231-2333
α-helix234-2396
β-strand244-24746
α-helix248-2503
β-strand25117
β-strand25219
β-strand25519
α-helix256-2572
α-helix2591
β-strand260-261210
β-strand262-26872
β-strand26913
α-helix275-2817
α-helix282-2865
α-helix289-2968
β-strand303-30422
β-strand30614
α-helix307-3137
α-helix317-32711
β-strand330-331210
α-helix332-3332
α-helix338-35316
α-helix359-102518
α-helix1032-10354
α-helix1036-10416
α-helix1042-105110
α-helix1053-10553
α-helix1059-107921
α-helix1087-110014
α-helix2035-205420
α-helix2056-20583
β-strand2064-2065211
α-helix2066-20672
β-strand2068-2069212
β-strand2074-2075212
β-strand2078-2079211
β-strand2083-2087513
β-strand2100-2104513
β-strand2105114
β-strand2111114
β-strand2113-2114215
β-strand2119-2120215
β-strand2123113
α-helix2125-21273

Molecules and chains

MoleculeChainsTypeLengthOrganismUniProt
Maltose/maltodextrin-binding periplasmic protein,Receptor activity-modifying protein 1,Calcitonin…Aprotein593Escherichia coli K-12, Homo sapiensO60894 (AlphaFold model), P0AEX9 (AlphaFold model), Q16602 (AlphaFold model)
Sequence of entity 1 (A), FASTA
>8AX5_1 Maltose/maltodextrin-binding periplasmic protein,Receptor activity-modifying protein 1,Calcitonin gene-related peptide type 1 receptor (chains A)
SAKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPD
IIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYN
KDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENGKYDI
KDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTS
KVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKP
LGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVD
EALKDAQTNAAAEFTTACQEANYGALLRELCLTQFQVDMEAVGETLWCDWGRTIRSYREL
ADCTWHMAEKLGCFWPNAEVDRFFLAVHGRYFRSCPISGRAVGSAGSAGSAEDSIQLGVT
RNKIMTAQYECYQKIMQDPIQQAEGVYCQRTWDGWLCWNDVAAGTESMQLCPDYFQDFDP
SEKVTKICDQDGNWFRHPASQRTWTNYTQCNVNTHEKVKTALNLFYLHHHHHH

Ligands and cofactors

IDNameFormulaCopies
OKU(1~{R},10~{R},20~{E})-12-methyl-10-[(7-methyl-2~{H}-indazol-5-yl)methyl]-15,18-…C35 H36 N6 O51

Water and common crystallization additives (PG4) are not listed.

Primary citation

Novel Macrocyclic Antagonists of the CGRP Receptor Part 2: Stereochemical Inversion Induces an Unprecedented Binding Mode. Southall, S.M., Banerjee, J., Brown, J. et al. ACS Med Chem Lett (2022) 13:1776-1782. DOI 10.1021/acsmedchemlett.2c00400 · PubMed

Other PDB entries of the same protein (UniProt O60894 (AlphaFold model), which also has an AlphaFold model), best resolution first:

Browse structure collections

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