Structure of PDB 1v2n Chain T Binding Site BS02

Receptor Information
>1v2n Chain T (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
NKPGVYTKVCNYVSWIKQTIASN
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 chain1v2n 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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PDB1v2n Understanding protein-ligand interactions: the price of protein flexibility
Resolution1.8 Å
Binding residue
(original residue number in PDB)		T98 Y99 D189 A190 Q192 W215 G216 G219 C220
Binding residue
(residue number reindexed from 1)		T80 Y81 D171 A172 Q174 W193 G194 G196 C197
Annotation score1
Binding affinityMOAD: Ki=1.25uM
PDBbind-CN: -logKd/Ki=5.90,Ki=1.25uM
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: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:1v2n, PDBe:1v2n, PDBj:1v2n
PDBsum1v2n
PubMed14729347
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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