Structure of PDB 7jwx Chain D Binding Site BS01

Receptor Information
>7jwx Chain D (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 IDVN1
InChIInChI=1S/C22H33N9O2/c1-4-15(2)21(18-13-30(28-27-18)10-6-5-9-23)31-12-17(26-29-31)14-33-19-8-7-16(22(24)25)11-20(19)32-3/h7-8,11-13,15,21H,4-6,9-10,14,23H2,1-3H3,(H3,24,25)/t15-,21-/m0/s1
InChIKeyDNIWQYWTKVVYDZ-BTYIYWSLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(C)C(c1cn(nn1)CCCCN)n2cc(nn2)COc3ccc(cc3OC)C(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(\c1ccc(c(c1)OC)OCc2cn(nn2)[C@H](c3cn(nn3)CCCCN)[C@@H](C)CC)/N
ACDLabs 12.01CC(C(c1cn(CCCCN)nn1)n2cc(nn2)COc3c(cc(/C(N)=N)cc3)OC)CC
CACTVS 3.385CC[C@H](C)[C@H](n1cc(COc2ccc(cc2OC)C(N)=N)nn1)c3cn(CCCCN)nn3
CACTVS 3.385CC[CH](C)[CH](n1cc(COc2ccc(cc2OC)C(N)=N)nn1)c3cn(CCCCN)nn3
FormulaC22 H33 N9 O2
Name4-[(1-{(1S,2S)-1-[1-(4-aminobutyl)-1H-1,2,3-triazol-4-yl]-2-methylbutyl}-1H-1,2,3-triazol-4-yl)methoxy]-3-methoxybenzene-1-carboximidamide
ChEMBL
DrugBank
ZINC
PDB chain7jwx Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7jwx Small molecule peptidomimetic trypsin inhibitors: validation of an EKO binding mode, but with a twist.
Resolution2.38 Å
Binding residue
(original residue number in PDB)		S78 N79 L81 W193
Binding residue
(residue number reindexed from 1)		S78 N79 L81 W193
Annotation score1
Enzymatic activity
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:7jwx, PDBe:7jwx, PDBj:7jwx
PDBsum7jwx
PubMed35225309
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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