Structure of PDB 3v7t Chain B Binding Site BS01

Receptor Information
>3v7t Chain B (length=242) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDV
KDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEP
VKVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKV
PIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVC
KVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVP
Ligand information
Ligand ID0GX
InChIInChI=1S/C23H28BrFN2O2S/c1-3-8-29-23-20(24)13(2)21(30-23)22(28)27-16-5-6-17(27)11-15(10-16)18-9-14(12-26)4-7-19(18)25/h4,7,9,15-17H,3,5-6,8,10-12,26H2,1-2H3/t15-,16-,17+
InChIKeySZKGHXMOYDKXPX-OSYLJGHBSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1ccc(cc1C3CC4N(C(=O)c2sc(OCCC)c(Br)c2C)C(C3)CC4)CN
OpenEye OEToolkits 1.7.6CCCOc1c(c(c(s1)C(=O)N2[C@@H]3CC[C@H]2CC(C3)c4cc(ccc4F)CN)C)Br
CACTVS 3.370CCCOc1sc(c(C)c1Br)C(=O)N2[CH]3CC[CH]2CC(C3)c4cc(CN)ccc4F
OpenEye OEToolkits 1.7.6CCCOc1c(c(c(s1)C(=O)N2C3CCC2CC(C3)c4cc(ccc4F)CN)C)Br
CACTVS 3.370CCCOc1sc(c(C)c1Br)C(=O)N2[C@@H]3CC[C@H]2CC(C3)c4cc(CN)ccc4F
FormulaC23 H28 Br F N2 O2 S
Name{(3-exo)-3-[5-(aminomethyl)-2-fluorophenyl]-8-azabicyclo[3.2.1]oct-8-yl}(4-bromo-3-methyl-5-propoxythiophen-2-yl)methanone
ChEMBL
DrugBank
ZINCZINC000263621066
PDB chain3v7t Chain B Residue 301 [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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PDB3v7t A beta-tryptase inhibitor with a tropanylamide scaffold to improve in vitro stability and to lower hERG channel binding affinity
Resolution2.09 Å
Binding residue
(original residue number in PDB)		Q102 D203 S204 C205 Q206 S209 V227 W229 G230 G232 C233
Binding residue
(residue number reindexed from 1)		Q87 D188 S189 C190 Q191 S194 V212 W214 G215 G217 C218
Annotation score1
Binding affinityMOAD: Ki=62nM
Enzymatic activity
Catalytic site (original residue number in PDB) H59 D106 Q206 G207 D208 S209 G210
Catalytic site (residue number reindexed from 1) H44 D91 Q191 G192 D193 S194 G195
Enzyme Commision number 3.4.21.59: tryptase.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0005515 protein binding
GO:0008236 serine-type peptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0062023 collagen-containing extracellular matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3v7t, PDBe:3v7t, PDBj:3v7t
PDBsum3v7t
PubMed22264487
UniProtP20231|TRYB2_HUMAN Tryptase beta-2 (Gene Name=TPSB2)

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