Structure of PDB 5o9h Chain B Binding Site BS02

Receptor Information
>5o9h Chain B (length=295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTLRVPDILALVIFAVVFLVGVLGNALVVWVTAFEAKRTINAIWFLNLAV
ADFLACLALPALFTSIVQHHHWPFGGAACSILPSLILLNMYASILLLATI
SADRFLLVFKPAWCQRFRGAGLAWILCAVAWGLALLLTIPSALYRVVREE
YFPPKVLCGVDYSHDKRRERAVAIVRLVLGFLWPLLTLTICYTFILLRTW
SARETRSTKTLKVVVAVVASFFIFWLPYQVTGIMMSFLEPSSPTFLLLKK
LDSLCVSFAYINCCINPIIYVVAGQRKSLPELLREVLTEESVVRE
Ligand information
Ligand ID9P2
InChIInChI=1S/C36H35N3O4/c1-2-3-18-39-30(35(28-10-6-4-7-11-28)37-36(39)29-12-8-5-9-13-29)23-38(21-26-14-16-31-33(19-26)42-24-40-31)22-27-15-17-32-34(20-27)43-25-41-32/h4-17,19-20H,2-3,18,21-25H2,1H3
InChIKeyITACCRHKSPSKKL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCn1c(c(nc1c2ccccc2)c3ccccc3)CN(Cc4ccc5c(c4)OCO5)Cc6ccc7c(c6)OCO7
CACTVS 3.385CCCCn1c(CN(Cc2ccc3OCOc3c2)Cc4ccc5OCOc5c4)c(nc1c6ccccc6)c7ccccc7
FormulaC36 H35 N3 O4
Name1-(1,3-benzodioxol-5-yl)-~{N}-(1,3-benzodioxol-5-ylmethyl)-~{N}-[(3-butyl-2,5-diphenyl-imidazol-4-yl)methyl]methanamine
ChEMBLCHEMBL4303272
DrugBank
ZINCZINC000043202267
PDB chain5o9h Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5o9h Structure of the complement C5a receptor bound to the extra-helical antagonist NDT9513727.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L125 A128 T129 L156 V159 L209 W213 P214 T217
Binding residue
(residue number reindexed from 1)		L95 A98 T99 L126 V129 L179 W183 P184 T187
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.62,IC50=241nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004875 complement receptor activity
GO:0004930 G protein-coupled receptor activity
Biological Process
GO:0006935 chemotaxis
GO:0007186 G protein-coupled receptor signaling pathway
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:5o9h, PDBe:5o9h, PDBj:5o9h
PDBsum5o9h
PubMed29300009
UniProtP21730|C5AR1_HUMAN C5a anaphylatoxin chemotactic receptor 1 (Gene Name=C5AR1)

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