Structure of PDB 1bju Chain A Binding Site BS03

Receptor Information
>1bju 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 IDGP6
InChIInChI=1S/C14H13ClN4O/c15-10-3-7-12(8-4-10)19-14(20)18-11-5-1-9(2-6-11)13(16)17/h1-8H,(H3,16,17)(H2,18,19,20)
InChIKeyHQWKMDKTTCPCMQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cc1)NC(=O)Nc2ccc(cc2)Cl)N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc(cc1)NC(=O)Nc2ccc(cc2)Cl)/N
ACDLabs 10.04Clc2ccc(NC(=O)Nc1ccc(C(=[N@H])N)cc1)cc2
CACTVS 3.341NC(=N)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
FormulaC14 H13 Cl N4 O
Name1-(4-AMIDINOPHENYL)-3-(4-CHLOROPHENYL)UREA
ChEMBL
DrugBankDB04336
ZINCZINC000002047873
PDB chain1bju Chain A Residue 910 [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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PDB1bju Oxyanion-mediated inhibition of serine proteases.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H57 L99 D189 S190 Q192 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H40 L81 D171 S172 Q174 W193 G194 G196
Annotation score1
Binding affinityMOAD: Ki=6.2uM
PDBbind-CN: -logKd/Ki=4.80,Ki=16uM
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:1bju, PDBe:1bju, PDBj:1bju
PDBsum1bju
PubMed9836602
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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