Structure of PDB 5hi4 Chain B Binding Site BS02

Receptor Information
>5hi4 Chain B (length=91) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NPKRSSDYYNRSTSPWNLHRNEDPERYPSVIWEAKCRHLGCINADGNVDY
HMNSVPIQQEILVLRREPPNSFRLEKILVSVGCTCVTPIVH
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)		P63 E95 I96 L97 K114
Binding residue
(residue number reindexed from 1)		P28 E60 I61 L62 K76
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
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Biological Process
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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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