Structure of PDB 8ax6 Chain A Binding Site BS03

Receptor Information
>8ax6 Chain A (length=568) Species: 9606,83333 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQ
VAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRY
NGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMF
NLQEPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDLI
KNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPT
FKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPL
GAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVIN
AASGRQTVDEALKDAQTNAAAEFTTACQEANYGALLRELCLTQFQVDMEA
VGETLWCDWGRTIRSYRELADCTWHMAEKLGCFWPNAEVDRFFLAVHGRY
FRSCPIQLGVTRNKIMTAQYECYQKIMQDPIQQAEGVYCQRTWDGWLCWN
DVAAGTESMQLCPDYFQDFDPSEKVTKICDQDGNWFRHPASQRTWTNYTQ
CNVNTHEKVKTALNLFYL
Ligand information
Ligand IDOP9
InChIInChI=1S/C35H36N6O5/c1-21-12-23(13-27-20-37-40-30(21)27)15-29-33(43)41(2)7-9-46-11-10-45-8-3-4-22-14-28-31(36-19-22)39-34(44)35(28)17-25-6-5-24(32(42)38-29)16-26(25)18-35/h3-6,12-14,16,19-20,29H,7-11,15,17-18H2,1-2H3,(H,37,40)(H,38,42)(H,36,39,44)/b4-3+/t29-,35+/m1/s1
InChIKeyLJMGRDULDLZQAJ-MYUYIAROSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCOCCOCC=Cc2cnc3NC(=O)[C]4(Cc5ccc(cc5C4)C(=O)N[CH](Cc6cc(C)c7n[nH]cc7c6)C1=O)c3c2
CACTVS 3.385CN1CCOCCOC/C=C/c2cnc3NC(=O)[C@]4(Cc5ccc(cc5C4)C(=O)N[C@H](Cc6cc(C)c7n[nH]cc7c6)C1=O)c3c2
OpenEye OEToolkits 3.1.0.0Cc1cc(cc2c1n[nH]c2)C[C@@H]3C(=O)N(CCOCCOC/C=C/c4cc5c(nc4)NC(=O)[C@]56Cc7ccc(cc7C6)C(=O)N3)C
OpenEye OEToolkits 3.1.0.0Cc1cc(cc2c1n[nH]c2)CC3C(=O)N(CCOCCOCC=Cc4cc5c(nc4)NC(=O)C56Cc7ccc(cc7C6)C(=O)N3)C
FormulaC35 H36 N6 O5
Name(1~{S},10~{R},20~{E})-12-methyl-10-[(7-methyl-2~{H}-indazol-5-yl)methyl]-15,18-dioxa-9,12,24,26-tetrazapentacyclo[20.5.2.1^{1,4}.1^{3,7}.0^{25,28}]hentriaconta-3(30),4,6,20,22,24,28-heptaene-8,11,27-trione
ChEMBL
DrugBank
ZINC
PDB chain8ax6 Chain A Residue 2201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ax6 Novel Macrocyclic Antagonists of the CGRP Receptor Part 2: Stereochemical Inversion Induces an Unprecedented Binding Mode.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D1071 W1074 R2038 D2070 G2071 W2072 R2119 W2121 T2122 Y2124
Binding residue
(residue number reindexed from 1)		D421 W424 R462 D494 G495 W496 R543 W545 T546 Y548
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
GO:0015026 coreceptor activity
GO:0015144 carbohydrate transmembrane transporter activity
Biological Process
GO:0006886 intracellular protein transport
GO:0007186 G protein-coupled receptor signaling pathway
GO:0008277 regulation of G protein-coupled receptor signaling pathway
GO:0008643 carbohydrate transport
GO:0055085 transmembrane transport
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8ax6, PDBe:8ax6, PDBj:8ax6
PDBsum8ax6
PubMed36385934
UniProtO60894|RAMP1_HUMAN Receptor activity-modifying protein 1 (Gene Name=RAMP1);
P0AEX9|MALE_ECOLI Maltose/maltodextrin-binding periplasmic protein (Gene Name=malE);
Q16602|CALRL_HUMAN Calcitonin gene-related peptide type 1 receptor (Gene Name=CALCRL)

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