Structure of PDB 8izi Chain A Binding Site BS02

Receptor Information
>8izi Chain A (length=223) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRL
GEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRV
ASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKS
AYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQK
NKPGVYTKVCNYVSWIKQTIASN
Ligand information
Ligand IDSD9
InChIInChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
InChIKeyAQIXAKUUQRKLND-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(NCCSCc1nc[nH]c1C)=NC#N
OpenEye OEToolkits 2.0.7Cc1c(nc[nH]1)CSCCN/C(=N\C#N)/NC
OpenEye OEToolkits 2.0.7Cc1c(nc[nH]1)CSCCNC(=NC#N)NC
FormulaC10 H16 N6 S
Name2-cyano-1-methyl-3-[2-[(5-methyl-1~{H}-imidazol-4-yl)methylsulfanyl]ethyl]guanidine;
cimetidine
ChEMBL
DrugBank
ZINC
PDB chain8izi Chain A Residue 304 [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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PDB8izi Structural basis for the binding of famotidine, cimetidine, guanidine, and pimagedine with serine protease.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D189 S190 C191 Q192 G216 G219 C220
Binding residue
(residue number reindexed from 1)		D171 S172 C173 Q174 G194 G196 C197
Annotation score1
External links
PDB RCSB:8izi, PDBe:8izi, PDBj:8izi
PDBsum8izi
PubMed39216203
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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