6ZHO: PDB entry 6ZHO

Crystal structure of a CGRP receptor ectodomain heterodimer with bound high affinity inhibitor. Determined by X-ray diffraction at 1.6 Å resolution. Released 15 Jul 2020.

Method: X-ray diffraction
Resolution: 1.6 Å
Organisms: Escherichia coli (strain K12), Homo sapiens
Chains: 1
Atoms: 5,282
Mol. weight: 67.85 kDa
Ligands: QLQ
Released: 15 Jul 2020

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

Secondary structure: helices and β-sheets

6ZHO contains 34 α-helices and 33 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, 33 β-strands

Element	Residues	Length	Sheet
β-strand	8-12	5	1
α-helix	19-33	15
β-strand	36-40	5	1
α-helix	45-54	10
β-strand	61-65	5	1
α-helix	66-68	3
α-helix	69-74	6
β-strand	78	1	2
α-helix	79-81	3
α-helix	85-88	4
β-strand	91	1	3
α-helix	93-98	6
β-strand	100-101	2	4
β-strand	104-105	2	4
β-strand	108-113	6	1
β-strand	116-120	5	5
β-strand	130	1	6
α-helix	134-143	10
β-strand	147-149	3	5
α-helix	156-165	10
β-strand	169-174	6	7
β-strand	177-184	8	7
α-helix	188-202	15
α-helix	212-220	9
β-strand	224-229	6	5
α-helix	231-233	3
α-helix	234-240	7
β-strand	244-247	4	5
α-helix	248-250	3
β-strand	251-252	2	6
β-strand	255-256	2	6
α-helix	259	1
β-strand	260-261	2	8
β-strand	262-268	7	1
β-strand	269	1	2
α-helix	275-281	7
α-helix	282-286	5
α-helix	289-298	10
β-strand	303-304	2	1
β-strand	306	1	3
α-helix	307-313	7
α-helix	317-328	12
β-strand	330-331	2	8
α-helix	332-333	2
α-helix	338-354	17
α-helix	359-1025	18
α-helix	1032-1035	4
α-helix	1036-1041	6
α-helix	1042-1051	10
α-helix	1053-1055	3
α-helix	1059-1079	21
α-helix	1087-1100	14
α-helix	2035-2054	20
β-strand	2064-2065	2	9
α-helix	2066-2067	2
β-strand	2068-2069	2	10
β-strand	2074-2075	2	10
β-strand	2078-2079	2	9
β-strand	2082-2087	6	11
α-helix	2088-2089	2
β-strand	2100-2105	6	11
β-strand	2111	1	11
β-strand	2113	1	12
β-strand	2120	1	12
β-strand	2123	1	11
α-helix	2125-2128	4
α-helix	2134-2143	10

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Maltose/maltodextrin-binding periplasmic protein,Receptor activity-modifying protein 1,Calcitonin…	A	protein	594	Escherichia coli (strain K12), Homo sapiens	O60894 (AlphaFold model), P0AEX9 (AlphaFold model), Q16602 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>6ZHO_1 Maltose/maltodextrin-binding periplasmic protein,Receptor activity-modifying protein 1,Calcitonin gene-related peptide type 1 receptor (chains A)
ASAKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGP
DIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIY
NKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENGKYD
IKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDT
SKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDK
PLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTV
DEALKDAQTNAAAEFTTACQEANYGALLRELCLTQFQVDMEAVGETLWCDWGRTIRSYRE
LADCTWHMAEKLGCFWPNAEVDRFFLAVHGRYFRSCPISGRAVGSAGSAGSAEDSIQLGV
TRNKIMTAQYECYQKIMQDPIQQAEGVYCQRTWDGWLCWNDVAAGTESMQLCPDYFQDFD
PSEKVTKICDQDGNWFRHPASQRTWTNYTQCNVNTHEKVKTALNLFYLHHHHHH

Ligands and cofactors

ID	Name	Formula	Copies
QLQ	~{N}-[(2~{R})-3-(7-methyl-2~{H}-indazol-5-yl)-1-oxidanylidene-1-[[(2~{S})-1-oxi…	C40 H49 N11 O5	1

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

Primary citation

Structure-Based Drug Discovery ofN-((R)-3-(7-Methyl-1H-indazol-5-yl)-1-oxo-1-(((S)-1-oxo-3-(piperidin-4-yl)-1-(4-(pyridin-4-yl)piperazin-1-yl)propan-2-yl)amino)propan-2-yl)-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide (HTL22562): A Calcitonin Gene-Related…. Bucknell, S.J., Ator, M.A., Brown, A.J.H. et al. J Med Chem (2020) 63:7906-7920. DOI 10.1021/acs.jmedchem.0c01003 · PubMed

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

8AX7 1.65 Å, Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic…
7P0F 1.85 Å, Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic…
8AX6 1.9 Å, Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic…
6D1U 2.05 Å, Crystal structure of the human CLR:RAMP1 extracellular domain heterodimer in complex…
3N7S 2.1 Å, Crystal structure of the ectodomain complex of the CGRP receptor, a Class-B GPCR,…
7TYF 2.2 Å, Human Amylin1 Receptor in complex with Gs and rat amylin peptide
9BP3 2.2 Å, Human Amylin1 Receptor in complex with Gs and cagrilintide
7P0I 2.3 Å, Crystal structure of a CGRP receptor ectodomain heterodimer bound to macrocyclic…
2YX8 2.4 Å, Crystal structure of the extracellular domain of human RAMP1
9AUC 2.4 Å, Human Amylin1 Receptor in Complex with Gs and human Calcitonin Gene-Related Peptide
4RWG 2.44 Å, Crystal structure of the CLR:RAMP1 extracellular domain heterodimer with bound high…
6UMG 2.7 Å, Crystal structure of erenumab Fab bound to the extracellular domain of CGRP receptor

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