Structure of PDB 1j17 Chain T Binding Site BS02

Receptor Information
>1j17 Chain T (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
SSSFIITDNMVCVGFLEGGKDACQGDSGGPVVCNGELQGIVSWGYGCALP
DNPGVYTKVCNYVDWIQDTIAAN
Ligand information
Ligand IDZEN
InChIInChI=1S/C25H27ClN4O3S/c26-22-3-1-21-18-24(4-2-20(21)17-22)34(32,33)30-15-13-29(14-16-30)25(31)19-7-11-28(12-8-19)23-5-9-27-10-6-23/h1-6,9-10,17-19H,7-8,11-16H2
InChIKeyZLAKCKVFSRSENR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc2ccc1cc(ccc1c2)S(=O)(=O)N5CCN(C(=O)C4CCN(c3ccncc3)CC4)CC5
OpenEye OEToolkits 1.5.0c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(CC3)C(=O)C4CCN(CC4)c5ccncc5
CACTVS 3.341Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3CCN(CC3)C(=O)C4CCN(CC4)c5ccncc5
FormulaC25 H27 Cl N4 O3 S
Name[4-(6-CHLORO-NAPHTHALENE-2-SULFONYL)-PIPERAZIN-1-YL]- (3,4,5,6-TETRAHYDRO-2H-[1,4']BIPYRIDINYL-4-YL)- METHANONE
ChEMBLCHEMBL270527
DrugBankDB01836
ZINCZINC000003581069
PDB chain1j17 Chain T Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1j17 Reconstructing the Binding Site of Factor Xa in Trypsin Reveals Ligand-induced Structural Plasticity
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E97 T98 Y99 F174 A190 C191 Q192 V213 W215 G216 G219 C220 G226 V227 Y228
Binding residue
(residue number reindexed from 1)		E79 T80 Y81 F154 A172 C173 Q174 V191 W193 G194 G196 C197 G204 V205 Y206
Annotation score1
Binding affinityMOAD: Ki=6.05uM
PDBbind-CN: -logKd/Ki=5.22,Ki=6.05uM
Enzymatic activity
Catalytic site (original residue number in PDB) G193 S195 G196
Catalytic site (residue number reindexed from 1) G175 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:1j17, PDBe:1j17, PDBj:1j17
PDBsum1j17
PubMed12527302
UniProtP00763|TRY2_RAT Anionic trypsin-2 (Gene Name=Prss2)

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