Structure of PDB 8uss Chain A Binding Site BS01

Receptor Information
>8uss Chain A (length=107) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTVMVNLNIHNRNTNTNPKRSSDYYNRSTSPWNLHRNEDPERYPSVIWEA
KCRHLGCINADGNVDYHMNSVPIQQEILVLRREPPRLEKILVSVGCTCVT
PIVHHVA
Ligand information
Ligand IDXCW
InChIInChI=1S/C23H26Cl2N4O4/c1-29-17-9-5-6-10-18(17)33-12-16(23(29)32)27-22(31)19(13-7-3-2-4-8-13)28-21(30)15-11-14(24)20(25)26-15/h5-6,9-11,13,16,19,26H,2-4,7-8,12H2,1H3,(H,27,31)(H,28,30)/t16-,19-/m0/s1
InChIKeyKNGGBVKZAMTVPS-LPHOPBHVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1c2ccccc2OCC(C1=O)NC(=O)C(C3CCCCC3)NC(=O)c4cc(c([nH]4)Cl)Cl
ACDLabs 12.01Clc1cc([NH]c1Cl)C(=O)NC(C1CCCCC1)C(=O)NC1COc2ccccc2N(C)C1=O
CACTVS 3.385CN1C(=O)[CH](COc2ccccc12)NC(=O)[CH](NC(=O)c3[nH]c(Cl)c(Cl)c3)C4CCCCC4
CACTVS 3.385CN1C(=O)[C@H](COc2ccccc12)NC(=O)[C@@H](NC(=O)c3[nH]c(Cl)c(Cl)c3)C4CCCCC4
OpenEye OEToolkits 2.0.7CN1c2ccccc2OC[C@@H](C1=O)NC(=O)[C@H](C3CCCCC3)NC(=O)c4cc(c([nH]4)Cl)Cl
FormulaC23 H26 Cl2 N4 O4
Name4,5-dichloro-N-[(1S)-1-cyclohexyl-2-{[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]amino}-2-oxoethyl]-1H-pyrrole-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8uss 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

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PDB8uss Discovery of Small Molecule Interleukin 17A Inhibitors with Novel Binding Mode and Stoichiometry: Optimization of DNA-Encoded Chemical Library Hits to in vivo Active Compounds
Resolution1.47 Å
Binding residue
(original residue number in PDB)		N55 N57 P60 I89 W90 S141 V142
Binding residue
(residue number reindexed from 1)		N13 N15 P18 I47 W48 S93 V94
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
View graph for
Cellular Component
External links
PDB RCSB:8uss, PDBe:8uss, PDBj:8uss
PDBsum8uss
PubMed38574366
UniProtQ16552|IL17_HUMAN Interleukin-17A (Gene Name=IL17A)

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