Structure of PDB 1xug Chain A Binding Site BS03

Receptor Information
>1xug 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 IDBAB
InChIInChI=1S/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+3
InChIKeyQZKOOEFIMWKZPK-UHFFFAOYSA-Q
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1C(=[NH2+])N)[nH]c([nH+]2)Cc3[nH]c4cc(ccc4n3)C(=[NH2+])N
ACDLabs 10.04n2c1ccc(cc1nc2Cc4[nH+]c3ccc(C(=[NH2+])\N)cc3n4)\C(=[NH2+])N
CACTVS 3.341NC(=[NH2+])c1ccc2nc(Cc3[nH]c4cc(ccc4[nH+]3)C(N)=[NH2+])[nH]c2c1
FormulaC17 H19 N8
NameBIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE
ChEMBL
DrugBankDB01705
ZINC
PDB chain1xug Chain A Residue 246 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xug Design of potent selective zinc-mediated serine protease inhibitors.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		F41 D189 S190 C191 Q192 V213 W215 G219
Binding residue
(residue number reindexed from 1)		F24 D171 S172 C173 Q174 V191 W193 G196
Annotation score1
Binding affinityMOAD: Ki=0.09uM
PDBbind-CN: -logKd/Ki=7.05,Ki=0.09uM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H40 D84 Q174 G175 D176 S177 G178
Enzyme Commision number 3.4.21.4: trypsin.
Gene Ontology
Molecular Function
GO:0004175 endopeptidase activity
GO:0004252 serine-type endopeptidase activity
GO:0005515 protein binding
GO:0008236 serine-type peptidase activity
GO:0046872 metal ion binding
GO:0097655 serpin family protein binding
Biological Process
GO:0006508 proteolysis
GO:0007586 digestion
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0097180 serine protease inhibitor complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1xug, PDBe:1xug, PDBj:1xug
PDBsum1xug
PubMed9468142
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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