Structure of PDB 3e0p Chain B Binding Site BS01

Receptor Information
>3e0p Chain B (length=246) 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
PVEGLWYLTGIVSWGDACGARNRPGVYTLASSYASWIQSKVTELQP
Ligand information
Ligand IDB3C
InChIInChI=1S/C44H51N5O7/c1-30-19-21-33(22-20-30)28-54-34-26-38(41(51)46-36(17-10-11-25-45)40(50)42-47-35-16-8-9-18-39(35)56-42)49(27-34)43(52)37(24-23-31-12-4-2-5-13-31)48-44(53)55-29-32-14-6-3-7-15-32/h2-9,12-16,18-22,34,36-38,40,50H,10-11,17,23-29,45H2,1H3,(H,46,51)(H,48,53)/t34-,36+,37-,38+,40+/m1/s1
InChIKeyTVIIOXGKJUPSLO-XBIDFNDNSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(OCc1ccccc1)NC(C(=O)N3CC(OCc2ccc(cc2)C)CC3C(=O)NC(CCCCN)C(O)c4nc5ccccc5o4)CCc6ccccc6
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)COC2CC(N(C2)C(=O)C(CCc3ccccc3)NC(=O)OCc4ccccc4)C(=O)NC(CCCCN)C(c5nc6ccccc6o5)O
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)CO[C@@H]2C[C@H](N(C2)C(=O)[C@@H](CCc3ccccc3)NC(=O)OCc4ccccc4)C(=O)N[C@@H](CCCCN)[C@@H](c5nc6ccccc6o5)O
CACTVS 3.341Cc1ccc(CO[CH]2C[CH](N(C2)C(=O)[CH](CCc3ccccc3)NC(=O)OCc4ccccc4)C(=O)N[CH](CCCCN)[CH](O)c5oc6ccccc6n5)cc1
CACTVS 3.341Cc1ccc(CO[C@@H]2C[C@H](N(C2)C(=O)[C@@H](CCc3ccccc3)NC(=O)OCc4ccccc4)C(=O)N[C@@H](CCCCN)[C@H](O)c5oc6ccccc6n5)cc1
FormulaC44 H51 N5 O7
Namebenzyl [(1R)-1-({(2S,4R)-2-({(1S)-5-amino-1-[(S)-1,3-benzoxazol-2-yl(hydroxy)methyl]pentyl}carbamoyl)-4-[(4-methylbenzyl)oxy]pyrrolidin-1-yl}carbonyl)-3-phenylpropyl]carbamate
ChEMBL
DrugBank
ZINCZINC000098208690
PDB chain3e0p 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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PDB3e0p Discovery of inhibitors of the channel-activating protease prostasin (CAP1/PRSS8) utilizing structure-based design.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H57 S99 Q100 D102 P172I A190 C191 Q192 G193 S195 V213 S214 W215 G216 D217 A218
Binding residue
(residue number reindexed from 1)		H41 S87 Q88 D90 P170 A189 C190 Q191 G192 S194 V212 S213 W214 G215 D216 A217
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.92,Ki=0.012uM
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:3e0p, PDBe:3e0p, PDBj:3e0p
PDBsum3e0p
PubMed18752942
UniProtQ16651|PRSS8_HUMAN Prostasin (Gene Name=PRSS8)

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