Structure of PDB 3a82 Chain A Binding Site BS02

Receptor Information
>3a82 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 IDO09
InChIInChI=1S/C10H11N3O3/c11-10(12)8-3-1-7(2-4-8)5-13-16-6-9(14)15/h1-5H,6H2,(H3,11,12)(H,14,15)/b13-5+
InChIKeyZLBUXZJWFUDICQ-WLRTZDKTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1C=NOCC(=O)O)C(=N)N
OpenEye OEToolkits 1.7.0[H]/N=C(/c1ccc(cc1)/C=N/OCC(=O)O)\N
CACTVS 3.352NC(=N)c1ccc(cc1)C=NOCC(O)=O
CACTVS 3.352NC(=N)c1ccc(cc1)/C=N/OCC(O)=O
ACDLabs 11.02O=C(O)CO\N=C\c1ccc(C(=[N@H])N)cc1
FormulaC10 H11 N3 O3
Name(E)-2-(4-carbamimidoylbenzylideneaminooxy)acetic acid
ChEMBL
DrugBank
ZINCZINC000058638995
PDB chain3a82 Chain A Residue 5 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3a82 In-Crystal Chemical Ligation for Drug Discovery
Resolution1.75 Å
Binding residue
(original residue number in PDB)		D189 S190 Q192 G193 S195 V209 W211 G212 G214
Binding residue
(residue number reindexed from 1)		D171 S172 Q174 G175 S177 V191 W193 G194 G196
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H58 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3a82, PDBe:3a82, PDBj:3a82
PDBsum3a82
PubMed
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

[Back to BioLiP]