Structure of PDB 1qcp Chain A Binding Site BS02

Receptor Information
>1qcp 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 IDRWJ
InChIInChI=1S/C19H25N5O2S/c20-19(21)22-11-5-9-14(23-17(26)12-6-1-2-7-12)16(25)18-24-13-8-3-4-10-15(13)27-18/h3-4,8,10,12,14H,1-2,5-7,9,11H2,(H,23,26)(H4,20,21,22)/t14-/m0/s1
InChIKeyNQABUEUFRXDDFI-AWEZNQCLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=N)NCCC[CH](NC(=O)C1CCCC1)C(=O)c2sc3ccccc3n2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)nc(s2)C(=O)C(CCCNC(=N)N)NC(=O)C3CCCC3
OpenEye OEToolkits 1.5.0c1ccc2c(c1)nc(s2)C(=O)[C@H](CCCNC(=N)N)NC(=O)C3CCCC3
CACTVS 3.341NC(=N)NCCC[C@H](NC(=O)C1CCCC1)C(=O)c2sc3ccccc3n2
ACDLabs 10.04O=C(NC(C(=O)c1nc2ccccc2s1)CCCNC(=[N@H])N)C3CCCC3
FormulaC19 H25 N5 O2 S
NameCYCLOPENTANECARBOXYLIC ACID [1-(BENZOTHIAZOLE-2-CARBONYL)-4-GUANIDINO-BUTYL]-AMIDE;
RWJ-51084
ChEMBLCHEMBL164138
DrugBankDB03251
ZINCZINC000012503351
PDB chain1qcp Chain A Residue 300 [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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PDB1qcp Structure of the RWJ-51084-bovine pancreatic beta-trypsin complex at 1.8 A.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		C42 H57 L99 D189 S190 C191 Q192 G193 D194 S195 S214 G216 G219
Binding residue
(residue number reindexed from 1)		C25 H40 L81 D171 S172 C173 Q174 G175 D176 S177 S192 G194 G196
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.52,Ki=30nM
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:1qcp, PDBe:1qcp, PDBj:1qcp
PDBsum1qcp
PubMed10531473
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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