Structure of PDB 1j14 Chain A Binding Site BS02

Receptor Information
>1j14 Chain A (length=223) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGYTCQENSVPYQVSLNSGYHFCGGSLINDQWVVSAAHCYKSRIQVRL
GEHNINVLEGNEQFVNAAKIIKHPNFDRETYNNDIMLIKLSSPVKLNARV
ATVALPSSCAPAGTQCLISGWGNTLSSGVNEPDLLQCLDAPLLPQADCEA
SYPGKITDNMVCVGFLEGGKDSCQGDSGGPVVCNGELQGIVSWGYGCALP
DNPGVYTKVCNYVDWIQDTIAAN
Ligand information
Ligand IDBEN
InChIInChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
InChIKeyPXXJHWLDUBFPOL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccccc1)/N
CACTVS 3.341NC(=N)c1ccccc1
ACDLabs 10.04[N@H]=C(N)c1ccccc1
OpenEye OEToolkits 1.5.0[H]N=C(c1ccccc1)N
FormulaC7 H8 N2
NameBENZAMIDINE
ChEMBLCHEMBL20936
DrugBank
ZINCZINC000000036634
PDB chain1j14 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1j14 Reconstructing the Binding Site of Factor Xa in Trypsin Reveals Ligand-induced Structural Plasticity
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D189 S190 C191 Q192 S195 V213 W215 G216
Binding residue
(residue number reindexed from 1)		D171 S172 C173 Q174 S177 V191 W193 G194
Annotation score1
Binding affinityMOAD: Ki=32.2uM
PDBbind-CN: -logKd/Ki=4.49,Ki=32.2uM
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:0004252 serine-type endopeptidase activity
GO:0005509 calcium ion binding
GO:0005515 protein binding
GO:0008236 serine-type peptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
GO:0007584 response to nutrient
GO:0007586 digestion
GO:0030574 collagen catabolic process
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1j14, PDBe:1j14, PDBj:1j14
PDBsum1j14
PubMed12527302
UniProtP00763|TRY2_RAT Anionic trypsin-2 (Gene Name=Prss2)

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