Structure of PDB 3rxk Chain A Binding Site BS02

Receptor Information
>3rxk 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 IDSZ8
InChIInChI=1S/C7H14N2O2/c1-9-4-5(8)3-6(9)7(10)11-2/h5-6H,3-4,8H2,1-2H3/t5-,6+/m1/s1
InChIKeyWWDRZXVUQYMTLY-RITPCOANSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CN1CC(CC1C(=O)OC)N
OpenEye OEToolkits 1.7.2CN1C[C@@H](C[C@H]1C(=O)OC)N
CACTVS 3.370COC(=O)[C@@H]1C[C@@H](N)CN1C
CACTVS 3.370COC(=O)[CH]1C[CH](N)CN1C
ACDLabs 12.01O=C(OC)C1N(C)CC(N)C1
FormulaC7 H14 N2 O2
Namemethyl (4R)-4-amino-1-methyl-L-prolinate
ChEMBL
DrugBank
ZINCZINC000022026870
PDB chain3rxk Chain A Residue 8 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rxk In-crystal affinity ranking of fragment hit compounds reveals a relationship with their inhibitory activities
Resolution1.6 Å
Binding residue
(original residue number in PDB)		S190 Q192 C215
Binding residue
(residue number reindexed from 1)		S172 Q174 C197
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.68,IC50=2.1mM
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:3rxk, PDBe:3rxk, PDBj:3rxk
PDBsum3rxk
PubMed
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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