Structure of PDB 7jwx Chain B Binding Site BS01

Receptor Information
>7jwx Chain B (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)		D171 S172 C173 Q174 S177 W193 G194 G196
Binding residue
(residue number reindexed from 1)		D171 S172 C173 Q174 S177 W193 G194 G196
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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