Structure of PDB 6m9t Chain A Binding Site BS01

Receptor Information
>6m9t Chain A (length=444) Species: 9606,10665 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DCGSVSVAFPITMLLTGFVGNALAMLLVSRSYRRRESKRKKSFLLCIGWL
ALTDLVGQLLTTPVVIVVYLSKQRWEHIDPSGRLCTFFGLTMTVFGLSSL
FIASAMAVERALAIRAPHWYASHMKTRATRAVLLGVWLAVLAFALLPVLG
VGQYTVQWPGTWCFISTNWGNLFFASAFAFLGLLALTVTFSCNLATIKAL
VSRGSNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSEL
DKAIGRNTNGVITKDEAEKLFNQDVDATVRGILRNAKLKPVYDSLDAVRR
AALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRA
KRVITTFRTGTWDAYGSWGRITTETAIQLMAIMCVLSVCWSPLLIMMLKM
IFNEKQKECNFFLIAVRLASLNQILDPWVYLLLRKILGRPLEVL
Ligand information
Ligand IDJ9P
InChIInChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16-,17-,19-,21+/m1/s1
InChIKeyCNWGPXZGIIOYDL-AGRNYGATSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCC[C@@](C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O
CACTVS 3.385CCCC[C@](C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
ACDLabs 12.01CCCCC(C\C=C\C1C(C(CC1O)=O)CCCCCCC(O)=O)(C)O
OpenEye OEToolkits 2.0.6CCCCC(C)(CC=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O
CACTVS 3.385CCCC[C](C)(O)CC=C[CH]1[CH](O)CC(=O)[CH]1CCCCCCC(O)=O
FormulaC21 H36 O5
Name(11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid
ChEMBL
DrugBank
ZINCZINC000005514857
PDB chain6m9t Chain A Residue 2101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6m9t Crystal structure of misoprostol bound to the labor inducer prostaglandin E2receptor.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		T106 T107 Y114 M137 F140 G141 T206 W207 L329 R333 S336 Q339
Binding residue
(residue number reindexed from 1)		T61 T62 Y69 M92 F95 G96 T161 W162 L413 R417 S420 Q423
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.70,Ki=19.9nM
Enzymatic activity
Enzyme Commision number 3.2.1.17: lysozyme.
Gene Ontology
Molecular Function
GO:0003796 lysozyme activity
GO:0004930 G protein-coupled receptor activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0009253 peptidoglycan catabolic process
GO:0016998 cell wall macromolecule catabolic process
GO:0031640 killing of cells of another organism
GO:0042742 defense response to bacterium
GO:0044659 viral release from host cell by cytolysis
Cellular Component
GO:0016020 membrane
GO:0030430 host cell cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6m9t, PDBe:6m9t, PDBj:6m9t
PDBsum6m9t
PubMed30510194
UniProtP00720|ENLYS_BPT4 Endolysin (Gene Name=E);
P43115|PE2R3_HUMAN Prostaglandin E2 receptor EP3 subtype (Gene Name=PTGER3)

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