Structure of PDB 8usr Chain D Binding Site BS02

Receptor Information
>8usr Chain D (length=93) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVMVNLNSDYYNRSTSPWNLHRNEDPERYPSVIWEAKCRHLGCINADGNV
DYHMNSVPIQQEILVLRREPPHSPNSFRLEKILVSVGCTCVTP
Ligand information
Ligand IDXCE
InChIInChI=1S/C23H22Cl2N6O2/c1-14(19-13-31-11-5-10-26-23(31)30-19)27-21(32)17(9-8-15-6-3-2-4-7-15)29-22(33)18-12-16(24)20(25)28-18/h2-7,10-14,17,28H,8-9H2,1H3,(H,27,32)(H,29,33)/t14-,17-/m0/s1
InChIKeyPOPZNPXIRUPCOF-YOEHRIQHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1cn2cccnc2n1)NC(=O)C(CCc3ccccc3)NC(=O)c4cc(c([nH]4)Cl)Cl
CACTVS 3.385C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)c2[nH]c(Cl)c(Cl)c2)c3cn4cccnc4n3
ACDLabs 12.01Clc1cc([NH]c1Cl)C(=O)NC(CCc1ccccc1)C(=O)NC(C)c1cn2cccnc2n1
OpenEye OEToolkits 2.0.7C[C@@H](c1cn2cccnc2n1)NC(=O)[C@H](CCc3ccccc3)NC(=O)c4cc(c([nH]4)Cl)Cl
CACTVS 3.385C[CH](NC(=O)[CH](CCc1ccccc1)NC(=O)c2[nH]c(Cl)c(Cl)c2)c3cn4cccnc4n3
FormulaC23 H22 Cl2 N6 O2
Name~{N}-[(2~{S})-1-[[(1~{S})-1-(8~{a}~{H}-imidazo[1,2-a]pyrimidin-2-yl)ethyl]amino]-1-oxidanylidene-4-phenyl-butan-2-yl]-4,5-bis(chloranyl)-1~{H}-pyrrole-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8usr Chain D Residue 202 [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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PDB8usr 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
Resolution1.83 Å
Binding residue
(original residue number in PDB)		Q117 E118 I119 K137
Binding residue
(residue number reindexed from 1)		Q61 E62 I63 K81
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:8usr, PDBe:8usr, PDBj:8usr
PDBsum8usr
PubMed38574366
UniProtQ16552|IL17_HUMAN Interleukin-17A (Gene Name=IL17A)

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