Structure of PDB 3e16 Chain B Binding Site BS01

Receptor Information
>3e16 Chain B (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ITGGSSAVAGQWPWQVSITYEGVHVCGGSLVSEQWVLSAAHCFPSEHHKE
AYEVKLGAHQLDSYSEDAKVSTLKDIIPHPSYLQEGSQGDIALLQLSRPI
TFSRYIRPISLPAAQASFPNGLHCTVTGWGHVAPSVSLLTPKPLQQLEVP
LISRETCNSLYNIDAKPEEPHFVQEDMVCAGYVEGGKDACQGDSGGPLSC
PVEGLWYLTGIVSWGDACGARNRPGVYTLASSYASWIQSKVTELQPR
Ligand information
Ligand IDB4C
InChIInChI=1S/C37H48N6O6/c38-23-11-9-18-29(33(44)36-42-28-17-7-8-20-32(28)49-36)40-35(46)31(22-21-26-13-3-1-4-14-26)41-34(45)30(19-10-12-24-39)43-37(47)48-25-27-15-5-2-6-16-27/h1-8,13-17,20,29-31,33,44H,9-12,18-19,21-25,38-39H2,(H,40,46)(H,41,45)(H,43,47)/t29-,30-,31-,33-/m0/s1
InChIKeyHJDPWVALYXRQIB-QUUJSONZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NCCCC[CH](NC(=O)[CH](CCc1ccccc1)NC(=O)[CH](CCCCN)NC(=O)OCc2ccccc2)[CH](O)c3oc4ccccc4n3
CACTVS 3.341NCCCC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)OCc2ccccc2)[C@H](O)c3oc4ccccc4n3
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCC(C(=O)NC(CCCCN)C(c2nc3ccccc3o2)O)NC(=O)C(CCCCN)NC(=O)OCc4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC[C@@H](C(=O)N[C@@H](CCCCN)[C@@H](c2nc3ccccc3o2)O)NC(=O)[C@H](CCCCN)NC(=O)OCc4ccccc4
ACDLabs 10.04O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CCCCN)C(O)c2nc3ccccc3o2)CCc4ccccc4)CCCCN
FormulaC37 H48 N6 O6
Namebenzyl [(1S)-5-amino-1-{[(1S)-1-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-3-phenylpropyl]carbamoyl}pentyl]carbamate
ChEMBL
DrugBank
ZINCZINC000058631997
PDB chain3e16 Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3e16 Discovery of inhibitors of the channel-activating protease prostasin (CAP1/PRSS8) utilizing structure-based design.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H57 E97 G98 P172I H172J F172K A190 Q192 G193 S195 V213 W215 G216 D217
Binding residue
(residue number reindexed from 1)		H41 E85 G86 P170 H171 F172 A189 Q191 G192 S194 V212 W214 G215 D216
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.24,Ki=5.78uM
Enzymatic activity
Catalytic site (original residue number in PDB) D102
Catalytic site (residue number reindexed from 1) D90
Enzyme Commision number 3.4.21.-
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:3e16, PDBe:3e16, PDBj:3e16
PDBsum3e16
PubMed18752942
UniProtQ16651|PRSS8_HUMAN Prostasin (Gene Name=PRSS8)

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