Structure of PDB 8gmn Chain C Binding Site BS01
Receptor Information
>8gmn Chain C (length=264) Species:
9606
(Homo sapiens) [
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IENEEPYYYCVPVCGVPREPFEEIIGGSDADIKNFPWQVFFDNPWAGGAL
INEYWVLTAAHVVEGNREPTMYVGSTSVQTKMLTPEHVFIHPGWKLLAVP
EGRTNFDNDIALVRLKDPVKMGPTVSPICLPGTSSDYNLMDGDLGLISGW
GRTEKRDRAVRLKAARLPVAPLRKCKEVKVEKPTADAEAYVFTPNMICAG
GEKGMDSCKGDSGGAFAVQDPNDKTKFYAAGLVSWGPQCGTYGLYTRVKN
YVDWIMKTMQENST
Ligand information
Ligand ID
ZWK
InChI
InChI=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)
InChIKey
COJCNHAXOZJCNU-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.385
Cc1ccccc1C(=O)N2CCN(CC2)c3ccc4c(N)nncc4c3
OpenEye OEToolkits 2.0.7
Cc1ccccc1C(=O)N2CCN(CC2)c3ccc4c(c3)cnnc4N
ACDLabs 12.01
O=C(c1ccccc1C)N1CCN(CC1)c1cc2cnnc(N)c2cc1
Formula
C20 H21 N5 O
Name
[4-(1-aminophthalazin-6-yl)piperazin-1-yl](2-methylphenyl)methanone
ChEMBL
DrugBank
ZINC
PDB chain
8gmn Chain C Residue 702 [
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Receptor-Ligand Complex Structure
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PDB
8gmn
Discovery of a Novel Series of Potent, Selective, Orally Available, and Brain-Penetrable C1s Inhibitors for Modulation of the Complement Pathway.
Resolution
2.6 Å
Binding residue
(original residue number in PDB)
H475 F526 D626 S627 K629 S654 W655 G656 Q658 C659
Binding residue
(residue number reindexed from 1)
H61 F106 D206 S207 K209 S234 W235 G236 Q238 C239
Annotation score
1
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
PDBsum
8gmn
PubMed
37120845
UniProt
P09871
|C1S_HUMAN Complement C1s subcomponent (Gene Name=C1S)
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