Structure of PDB 3a81 Chain A Binding Site BS02

Receptor Information
>3a81 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 IDH06
InChIInChI=1S/C14H13N5O/c15-13(16)11-5-3-10(4-6-11)8-18-19-14(20)12-2-1-7-17-9-12/h1-9H,(H3,15,16)(H,19,20)/b18-8+
InChIKeyDDBLYJHCQJAIJN-QGMBQPNBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(cnc1)C(=O)NN=Cc2ccc(cc2)C(=N)N
OpenEye OEToolkits 1.7.0[H]/N=C(/c1ccc(cc1)/C=N/NC(=O)c2cccnc2)\N
CACTVS 3.352NC(=N)c1ccc(cc1)C=NNC(=O)c2cccnc2
CACTVS 3.352NC(=N)c1ccc(cc1)/C=N/NC(=O)c2cccnc2
ACDLabs 11.02O=C(N\N=C\c1ccc(C(=[N@H])N)cc1)c2cccnc2
FormulaC14 H13 N5 O
Name(E)-4-((2-nicotinoylhydrazono)methyl)benzimidamide
ChEMBL
DrugBank
ZINCZINC000058631813
PDB chain3a81 Chain A Residue 5 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3a81 In-Crystal Chemical Ligation for Drug Discovery
Resolution1.78 Å
Binding residue
(original residue number in PDB)		D189 S190 C191 Q192 W211 G212 G214
Binding residue
(residue number reindexed from 1)		D171 S172 C173 Q174 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3a81, PDBe:3a81, PDBj:3a81
PDBsum3a81
PubMed
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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