Structure of PDB 7p0f Chain A Binding Site BS03

Receptor Information
>7p0f Chain A (length=553) 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
QCN
Ligand information
Ligand ID7IR
InChIInChI=1S/C36H39N7O6/c1-22-12-24(13-26-21-39-42-31(22)26)15-29-34(45)43(2)5-7-48-9-11-49-10-8-47-6-3-4-23-14-28-32(38-19-23)41-35(46)36(28)17-25-16-27(33(44)40-29)20-37-30(25)18-36/h3-4,12-14,16,19-21,29H,5-11,15,17-18H2,1-2H3,(H,39,42)(H,40,44)(H,38,41,46)/b4-3+/t29-,36+/m1/s1
InChIKeyWFNICSMUXDNGSD-UIPUDODGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc2c1[nH]nc2)CC3C(=O)N(CCOCCOCCOCC=Cc4cc5c(nc4)NC(=O)C56Cc7cc(cnc7C6)C(=O)N3)C
CACTVS 3.385CN1CCOCCOCCOC/C=C/c2cnc3NC(=O)[C@]4(Cc5cc(cnc5C4)C(=O)N[C@H](Cc6cc(C)c7[nH]ncc7c6)C1=O)c3c2
CACTVS 3.385CN1CCOCCOCCOCC=Cc2cnc3NC(=O)[C]4(Cc5cc(cnc5C4)C(=O)N[CH](Cc6cc(C)c7[nH]ncc7c6)C1=O)c3c2
OpenEye OEToolkits 2.0.7Cc1cc(cc2c1[nH]nc2)C[C@@H]3C(=O)N(CCOCCOCCOC/C=C/c4cc5c(nc4)NC(=O)[C@]56Cc7cc(cnc7C6)C(=O)N3)C
FormulaC36 H39 N7 O6
Name(1S,10R,23E)-12-methyl-10-[(7-methyl-1H-indazol-5-yl)methyl]-15,18,21-trioxa-5,9,12,27,29-pentazapentacyclo[23.5.2.11,4.13,7.028,31]tetratriaconta-3(33),4,6,23,25(32),26,28(31)-heptaene-8,11,30-trione
ChEMBL
DrugBank
ZINC
PDB chain7p0f 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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PDB7p0f Novel Macrocyclic Antagonists of the Calcitonin Gene-Related Peptide Receptor: Design, Realization, and Structural Characterization of Protein-Ligand Complexes.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		A1070 D1071 W1074 W1084 R2038 I2041 M2042 D2070 G2071 W2072 F2092 R2119 W2121 T2122 Y2124
Binding residue
(residue number reindexed from 1)		A421 D422 W425 W435 R463 I466 M467 D495 G496 W497 F517 R544 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:7p0f, PDBe:7p0f, PDBj:7p0f
PDBsum7p0f
PubMed35245037
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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