Structure of PDB 3plp Chain A Binding Site BS02

Receptor Information
>3plp 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
GEDNINVVEGNEQFISASKSIVHPSYNSETYNNDIMLIKLKSAASLNSRV
ASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKS
ASSFIITSNMFCAGYLEGGKDACQGDSGGPVVCSGKLQGIVSWGSGCAQK
NKPGIYTKVCNYVSWIKQTIASN
Ligand information
Ligand IDBBA
InChIInChI=1S/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-12,19-20H,1-4,13-14H2,(H3,24,25)(H3,26,27)/t19-,20-/m0/s1
InChIKeyBXYGSMRTHHSAHZ-PMACEKPBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1CC2CCCCC(C2=O)Cc3ccc(cc3)C(=N)N)C(=N)N
CACTVS 3.341NC(=N)c1ccc(C[CH]2CCCC[CH](Cc3ccc(cc3)C(N)=N)C2=O)cc1
ACDLabs 10.04O=C1C(CCCCC1Cc2ccc(C(=[N@H])N)cc2)Cc3ccc(C(=[N@H])N)cc3
CACTVS 3.341NC(=N)c1ccc(C[C@@H]2CCCC[C@@H](Cc3ccc(cc3)C(N)=N)C2=O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@@H]2CCCC[C@H](C2=O)Cc3ccc(cc3)C(=N)N)C(=N)N
FormulaC23 H28 N4 O
Name2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLOHEPTAN-1-ONE;
BIS-BENZAMIDINE
ChEMBL
DrugBankDB02081
ZINCZINC000012501570
PDB chain3plp Chain A Residue 481 [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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PDB3plp Correlating structure and ligand affinity in drug discovery: a cautionary tale involving second shell residues.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		H57 T98 Y99 D189 A190 Q192 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H40 T80 Y81 D171 A172 Q174 W193 G194 G196
Annotation score1
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:3plp, PDBe:3plp, PDBj:3plp
PDBsum3plp
PubMed25003390
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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