Structure of PDB 8dyh Chain B Binding Site BS01

Receptor Information
>8dyh Chain B (length=94) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVMVNDYYNRSTSPWNLHRNEDPERYPSVIWEAKCRHLGCINADGNVDYH
MNSVPIQQEILVLRREPPHSPNSFRLEKILVSVGCTCVTPIVHH
Ligand information
Ligand IDU5X
InChIInChI=1S/C21H16ClN3/c22-21-19(17-8-4-10-20-18(17)9-5-11-23-20)12-16(14-25-21)24-13-15-6-2-1-3-7-15/h1-12,14,24H,13H2
InChIKeyVRUKNHIWQHOODW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ncc(NCc2ccccc2)cc1c3cccc4ncccc34
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNc2cc(c(nc2)Cl)c3cccc4c3cccn4
ACDLabs 12.01Clc1ncc(cc1c1cccc2ncccc12)NCc1ccccc1
FormulaC21 H16 Cl N3
Name(5P)-N-benzyl-6-chloro-5-(quinolin-5-yl)pyridin-3-amine
ChEMBL
DrugBank
ZINC
PDB chain8dyh Chain B Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8dyh Identification and structure-based drug design of cell-active inhibitors of interleukin 17A at a novel C-terminal site.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		I100 N101 A102 G104
Binding residue
(residue number reindexed from 1)		I41 N42 A43 G45
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005125 cytokine activity
GO:0005515 protein binding
GO:0042803 protein homodimerization activity
GO:0046982 protein heterodimerization activity
Biological Process
GO:0002225 positive regulation of antimicrobial peptide production
GO:0002250 adaptive immune response
GO:0006915 apoptotic process
GO:0006954 inflammatory response
GO:0006955 immune response
GO:0007219 Notch signaling pathway
GO:0007267 cell-cell signaling
GO:0008219 cell death
GO:0009611 response to wounding
GO:0010467 gene expression
GO:0030216 keratinocyte differentiation
GO:0032731 positive regulation of interleukin-1 beta production
GO:0032735 positive regulation of interleukin-12 production
GO:0032739 positive regulation of interleukin-16 production
GO:0032747 positive regulation of interleukin-23 production
GO:0032755 positive regulation of interleukin-6 production
GO:0032760 positive regulation of tumor necrosis factor production
GO:0038173 interleukin-17A-mediated signaling pathway
GO:0043616 keratinocyte proliferation
GO:0045087 innate immune response
GO:0045672 positive regulation of osteoclast differentiation
GO:0045944 positive regulation of transcription by RNA polymerase II
GO:0050829 defense response to Gram-negative bacterium
GO:0050830 defense response to Gram-positive bacterium
GO:0050832 defense response to fungus
GO:0060729 intestinal epithelial structure maintenance
GO:0071347 cellular response to interleukin-1
GO:0072537 fibroblast activation
GO:0097400 interleukin-17-mediated signaling pathway
GO:0097530 granulocyte migration
GO:0106015 negative regulation of inflammatory response to wounding
GO:1900017 positive regulation of cytokine production involved in inflammatory response
GO:1903348 positive regulation of bicellular tight junction assembly
GO:2000340 positive regulation of chemokine (C-X-C motif) ligand 1 production
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0009897 external side of plasma membrane

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8dyh, PDBe:8dyh, PDBj:8dyh
PDBsum8dyh
PubMed36028520
UniProtQ16552|IL17_HUMAN Interleukin-17A (Gene Name=IL17A)

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