Structure of PDB 8ax5 Chain A Binding Site BS03

Receptor Information
>8ax5 Chain A (length=549) 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
FRSCPIQLGVTRNKIMTAQYECYQKIMQDPIQQVYCQRTWDGWLCWNDVA
AGTESMQLCPDYFQDFDPSEKVTKICDQDGNWFRHPASQRTWTNYTQCN
Ligand information
Ligand IDOKU
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-ATKWODBQSA-N
SMILES
SoftwareSMILES
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
CACTVS 3.385CN1CCOCCOCC=Cc2cnc3NC(=O)[C]4(Cc5ccc(cc5C4)C(=O)N[CH](Cc6cc(C)c7n[nH]cc7c6)C1=O)c3c2
OpenEye OEToolkits 3.1.0.0Cc1cc(cc2c1n[nH]c2)CC3C(=O)N(CCOCCOCC=Cc4cc5c(nc4)NC(=O)C56Cc7ccc(cc7C6)C(=O)N3)C
CACTVS 3.385CN1CCOCCOC/C=C/c2cnc3NC(=O)[C@@]4(Cc5ccc(cc5C4)C(=O)N[C@H](Cc6cc(C)c7n[nH]cc7c6)C1=O)c3c2
FormulaC35 H36 N6 O5
Name(1~{R},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-3,5,7(30),20,22,24,28-heptaene-8,11,27-trione
ChEMBL
DrugBank
ZINC
PDB chain8ax5 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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PDB8ax5 Novel Macrocyclic Antagonists of the CGRP Receptor Part 2: Stereochemical Inversion Induces an Unprecedented Binding Mode.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		R1067 A1070 D1071 W1074 W1084 R2038 I2041 M2042 D2070 G2071 W2072 R2119 W2121 T2122 Y2124
Binding residue
(residue number reindexed from 1)		R417 A420 D421 W424 W434 R462 I465 M466 D491 G492 W493 R540 W542 T543 Y545
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:8ax5, PDBe:8ax5, PDBj:8ax5
PDBsum8ax5
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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