Structure of PDB 8gmn Chain B Binding Site BS01

Receptor Information
>8gmn Chain B (length=273) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IENGYTCEEPYYYMEGPKCVPVCGVPREPFEEKIIGGSDADIKNFPWQVF
FDNPWAGGALINEYWVLTAAHVVEGNREPTMYVGSTSVQTSRLAKSKMLT
PEHVFIHPGWKLLAVPEGRTNFDNDIALVRLKDPVKMGPTVSPICLPGTS
SDYNLMDGDLGLISGWGRTEKRDRAVRLKAARLPVAPLRKCKEVKVEEAY
VFTPNMICAGGEKGMDSCKGDSGGAFAVQDPNDKTKFYAAGLVSWGPQCG
TYGLYTRVKNYVDWIMKTMQENS
Ligand information
Ligand IDZWK
InChIInChI=1S/C20H21N5O/c1-14-4-2-3-5-17(14)20(26)25-10-8-24(9-11-25)16-6-7-18-15(12-16)13-22-23-19(18)21/h2-7,12-13H,8-11H2,1H3,(H2,21,23)
InChIKeyCOJCNHAXOZJCNU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccccc1C(=O)N2CCN(CC2)c3ccc4c(N)nncc4c3
OpenEye OEToolkits 2.0.7Cc1ccccc1C(=O)N2CCN(CC2)c3ccc4c(c3)cnnc4N
ACDLabs 12.01O=C(c1ccccc1C)N1CCN(CC1)c1cc2cnnc(N)c2cc1
FormulaC20 H21 N5 O
Name[4-(1-aminophthalazin-6-yl)piperazin-1-yl](2-methylphenyl)methanone
ChEMBL
DrugBank
ZINC
PDB chain8gmn Chain B Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8gmn Discovery of a Novel Series of Potent, Selective, Orally Available, and Brain-Penetrable C1s Inhibitors for Modulation of the Complement Pathway.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		H475 D626 S627 C628 K629 S632 S654 W655 G656 C659
Binding residue
(residue number reindexed from 1)		H71 D216 S217 C218 K219 S222 S244 W245 G246 C249
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:8gmn, PDBe:8gmn, PDBj:8gmn
PDBsum8gmn
PubMed37120845
UniProtP09871|C1S_HUMAN Complement C1s subcomponent (Gene Name=C1S)

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