Structure of PDB 5hi4 Chain A Binding Site BS02

Receptor Information
>5hi4 Chain A (length=89) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSSDYYNRSTSPWNLHRNEDPERYPSVIWEAKCRHLGCINADGNVDYHMN
SVPIQQEILVLRREPPPNSFRLEKILVSVGCTCVTPIVH
Ligand information
Ligand ID63P
InChIInChI=1S/C37H39ClN6O5/c1-39-34(46)30-19-23-5-9-26(10-6-23)41-35(47)31(43-36(48)32-15-18-40-44(32)2)21-24-20-28(13-14-29(24)38)49-27-11-7-25(8-12-27)37(16-3-4-17-37)22-33(45)42-30/h5-15,18,20,30-31H,3-4,16-17,19,21-22H2,1-2H3,(H,39,46)(H,41,47)(H,42,45)(H,43,48)/t30-,31+/m1/s1
InChIKeyYLXUJTMICDNYSR-JSOSNVBQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CNC(=O)[C@H]1Cc2ccc(cc2)NC(=O)[C@H](Cc3cc(ccc3Cl)Oc4ccc(cc4)C5(CCCC5)CC(=O)N1)NC(=O)c6ccnn6C
CACTVS 3.385CNC(=O)[C@H]1Cc2ccc(NC(=O)[C@H](Cc3cc(Oc4ccc(cc4)C5(CCCC5)CC(=O)N1)ccc3Cl)NC(=O)c6ccnn6C)cc2
ACDLabs 12.01c6cc(C(=O)NC2Cc1c(ccc(c1)Oc5ccc(C4(CC(NC(Cc3ccc(NC2=O)cc3)C(NC)=O)=O)CCCC4)cc5)Cl)n(C)n6
OpenEye OEToolkits 2.0.4CNC(=O)C1Cc2ccc(cc2)NC(=O)C(Cc3cc(ccc3Cl)Oc4ccc(cc4)C5(CCCC5)CC(=O)N1)NC(=O)c6ccnn6C
CACTVS 3.385CNC(=O)[CH]1Cc2ccc(NC(=O)[CH](Cc3cc(Oc4ccc(cc4)C5(CCCC5)CC(=O)N1)ccc3Cl)NC(=O)c6ccnn6C)cc2
FormulaC37 H39 Cl N6 O5
Name
ChEMBL
DrugBank
ZINCZINC000584905336
PDB chain5hi4 Chain A Residue 4000 [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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PDB5hi4 Binding site elucidation and structure guided design of macrocyclic IL-17A antagonists.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y62 P63 I66 W67 I96 L97
Binding residue
(residue number reindexed from 1)		Y24 P25 I28 W29 I58 L59
Annotation score1
Binding affinityMOAD: ic50=0.034uM
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:5hi4, PDBe:5hi4, PDBj:5hi4
PDBsum5hi4
PubMed27527709
UniProtQ16552|IL17_HUMAN Interleukin-17A (Gene Name=IL17A)

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