Structure of PDB 1xuf Chain A Binding Site BS02

Receptor Information
>1xuf 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 IDBAZ
InChIInChI=1S/C17H16N8.Zn/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);/q;+2
InChIKeyYKSMKIJLUWPKOX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\c1ccc2c(c1)NC3=[N]2[Zn+2][N]4=C(C3)Nc5c4ccc(c5)C(=N)N)/N
CACTVS 3.385[Zn++].NC(=N)c1ccc2nc(Cc3[nH]c4cc(ccc4n3)C(N)=N)[nH]c2c1
OpenEye OEToolkits 2.0.7c1cc2c(cc1C(=N)N)NC3=[N]2[Zn+2][N]4=C(C3)Nc5c4ccc(c5)C(=N)N
FormulaC17 H16 N8 Zn
NameBIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE ZINC
ChEMBL
DrugBank
ZINC
PDB chain1xuf 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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PDB1xuf Design of potent selective zinc-mediated serine protease inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H57 D189 S190 C191 Q192 S195 V213
Binding residue
(residue number reindexed from 1)		H40 D171 S172 C173 Q174 S177 V191
Annotation score1
Binding affinityMOAD: 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:1xuf, PDBe:1xuf, PDBj:1xuf
PDBsum1xuf
PubMed9468142
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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