Structure of PDB 8ax7 Chain A Binding Site BS03

Receptor Information
>8ax7 Chain A (length=569) Species: 9606,83333 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFP
QVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVR
YNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALM
FNLQEPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTFLVDL
IKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLP
TFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKP
LGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVI
NAASGRQTVDEALKDAQTNAAAEFTTACQEANYGALLRELCLTQFQVDME
AVGETLWCDWGRTIRSYRELADCTWHMAEKLGCFWPNAEVDRFFLAVHGR
YFRSCPIQLGVTRNKIMTAQYECYQKIMQDPIQQAEGVYCQRTWDGWLCW
NDVAAGTESMQLCPDYFQDFDPSEKVTKICDQDGNWFRHPASQRTWTNYT
QCNVNTHEKVKTALNLFYL
Ligand information
Ligand IDOL0
InChIInChI=1S/C36H38N6O5/c1-22-13-24(14-28-21-38-42(3)31(22)28)16-30-34(44)41(2)8-10-47-12-11-46-9-4-5-23-15-29-32(37-20-23)40-35(45)36(29)18-26-7-6-25(33(43)39-30)17-27(26)19-36/h4-7,13-15,17,20-21,30H,8-12,16,18-19H2,1-3H3,(H,39,43)(H,37,40,45)/b5-4+/t30-,36+/m1/s1
InChIKeyCMWUSNZCLACMEQ-CICYPKTGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1CCOCCOC/C=C/c2cnc3NC(=O)[C@]4(Cc5ccc(cc5C4)C(=O)N[C@H](Cc6cc(C)c7n(C)ncc7c6)C1=O)c3c2
OpenEye OEToolkits 3.1.0.0Cc1cc(cc2c1n(nc2)C)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(nc2)C)CC3C(=O)N(CCOCCOCC=Cc4cc5c(nc4)NC(=O)C56Cc7ccc(cc7C6)C(=O)N3)C
CACTVS 3.385CN1CCOCCOCC=Cc2cnc3NC(=O)[C]4(Cc5ccc(cc5C4)C(=O)N[CH](Cc6cc(C)c7n(C)ncc7c6)C1=O)c3c2
FormulaC36 H38 N6 O5
Name(1~{S},10~{R},20~{E})-10-[(1,7-dimethylindazol-5-yl)methyl]-12-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 chain8ax7 Chain A Residue 2202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ax7 Novel Macrocyclic Antagonists of the CGRP Receptor Part 2: Stereochemical Inversion Induces an Unprecedented Binding Mode.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		W1074 R2038 D2070 G2071 W2072 W2121 T2122 Y2124
Binding residue
(residue number reindexed from 1)		W425 R463 D495 G496 W497 W546 T547 Y549
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:8ax7, PDBe:8ax7, PDBj:8ax7
PDBsum8ax7
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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