Structure of PDB 8cdg Chain B Binding Site BS01

Receptor Information
>8cdg Chain B (length=93) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRTVMVNLNIYDRSTSPWNLHRNEDPERYPSVIWEAKCRHLGCINADGNV
DYHMNSVPIQQEILVLRREPPHSPNSFRLEKILVSVGCTCVTP
Ligand information
Ligand IDUTF
InChIInChI=1S/C43H58N6O8/c1-28-39(53)44-23-11-8-16-33(42(56)57)47-36(51)26-43(21-9-10-22-43)27-37(52)48-34(40(54)45-28)24-30-17-19-32(20-18-30)46-41(55)38(31-14-6-3-7-15-31)49-35(50)25-29-12-4-2-5-13-29/h2,4-5,12-13,17-20,28,31,33-34,38H,3,6-11,14-16,21-27H2,1H3,(H,44,53)(H,45,54)(H,46,55)(H,47,51)(H,48,52)(H,49,50)(H,56,57)/t28-,33+,34+,38+/m1/s1
InChIKeyLUYWYJLWEKKDHF-GNAOABQFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H]1NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H](NC(=O)Cc3ccccc3)C4CCCCC4)cc2)NC(=O)CC5(CCCC5)CC(=O)N[C@@H](CCCCNC1=O)C(O)=O
OpenEye OEToolkits 2.0.7C[C@@H]1C(=O)NCCCC[C@H](NC(=O)CC2(CCCC2)CC(=O)N[C@H](C(=O)N1)Cc3ccc(cc3)NC(=O)[C@H](C4CCCCC4)NC(=O)Cc5ccccc5)C(=O)O
CACTVS 3.385C[CH]1NC(=O)[CH](Cc2ccc(NC(=O)[CH](NC(=O)Cc3ccccc3)C4CCCCC4)cc2)NC(=O)CC5(CCCC5)CC(=O)N[CH](CCCCNC1=O)C(O)=O
OpenEye OEToolkits 2.0.7CC1C(=O)NCCCCC(NC(=O)CC2(CCCC2)CC(=O)NC(C(=O)N1)Cc3ccc(cc3)NC(=O)C(C4CCCCC4)NC(=O)Cc5ccccc5)C(=O)O
FormulaC43 H58 N6 O8
Name(9~{S},12~{R},19~{S})-9-[[4-[[(2~{S})-2-cyclohexyl-2-(2-phenylethanoylamino)ethanoyl]amino]phenyl]methyl]-12-methyl-7,10,13,21-tetrakis(oxidanylidene)-8,11,14,20-tetrazaspiro[4.17]docosane-19-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8cdg Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8cdg Modulation of IL-17 backbone dynamics reduces receptor affinity and reveals a new inhibitory mechanism.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		I96 L97
Binding residue
(residue number reindexed from 1)		I63 L64
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8cdg, PDBe:8cdg, PDBj:8cdg
PDBsum8cdg
PubMed37449080
UniProtQ16552|IL17_HUMAN Interleukin-17A (Gene Name=IL17A)

[Back to BioLiP]