Structure of PDB 8typ Chain A Binding Site BS01

Receptor Information
>8typ Chain A (length=310) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDCGIPESIENGKVEDPESTLFGSVIRYTCEEPYYYMENGGGGEYHCAGN
GSWVNEVLGPELPKCVPVCGVPREPFEEIIGGSDADIKNFPWQVFFDNPW
AGGALINEYWVLTAAHVVEGNREPTMYVGSTSVQTSSKMLTPEHVFIHPG
WKLLEVPEGRTNFDNDIALVRLKDPVKMGPTVSPICLPGTSSDYNLMDGD
LGLISGWGRTEKRDRAVRLKAARLPVAPLRKCKEVAYVFTPNMICAGGEK
GMDSCKGDSGGAFAVQDPNDKTKFYAAGLVSWGPQCGTYGLYTRVKNYVD
WIMKTMQENS
Ligand information
Ligand IDSQT
InChIInChI=1S/C16H19N5/c17-16(18)13-6-7-15(19-12-13)21-10-8-20(9-11-21)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H3,17,18)
InChIKeyUKIJUFIFFKYHSH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\c1ccc(nc1)N2CCN(CC2)c3ccccc3)/N
ACDLabs 12.01N=C(N)c1cnc(cc1)N1CCN(CC1)c1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)N2CCN(CC2)c3ccc(cn3)C(=N)N
CACTVS 3.385NC(=N)c1ccc(nc1)N2CCN(CC2)c3ccccc3
FormulaC16 H19 N5
Name6-(4-phenylpiperazin-1-yl)pyridine-3-carboximidamide
ChEMBL
DrugBank
ZINCZINC000019507343
PDB chain8typ Chain A Residue 701 [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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PDB8typ Inhibition of the C1s Protease and the Classical Complement Pathway by 6-(4-phenylpiperazin-1-yl)pyridine-3-carboximidamide and Chemical Analogs
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H475 D626 S627 K629 S654 W655 G656 P657 Y662
Binding residue
(residue number reindexed from 1)		H116 D253 S254 K256 S281 W282 G283 P284 Y289
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.21.42: complement subcomponent C1s.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:8typ, PDBe:8typ, PDBj:8typ
PDBsum8typ
PubMed38149922
UniProtP09871|C1S_HUMAN Complement C1s subcomponent (Gene Name=C1S)

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