Structure of PDB 2zeb Chain A Binding Site BS01

Receptor Information
>2zeb Chain A (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 ID11M
InChIInChI=1S/C23H24N2O2S2/c1-28-22-17-5-3-2-4-16(17)20(29-22)21(26)25-10-8-23(9-11-25)14-27-19-7-6-15(13-24)12-18(19)23/h2-7,12H,8-11,13-14,24H2,1H3
InChIKeyVCUDZTCDUDDJGG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CSc1sc(C(=O)N2CCC3(CC2)COc4ccc(CN)cc34)c5ccccc15
OpenEye OEToolkits 1.5.0CSc1c2ccccc2c(s1)C(=O)N3CCC4(CC3)COc5c4cc(cc5)CN
ACDLabs 10.04O=C(c1sc(SC)c2ccccc12)N5CCC3(c4cc(ccc4OC3)CN)CC5
FormulaC23 H24 N2 O2 S2
Name1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine
ChEMBL
DrugBankDB06848
ZINCZINC000039023028
PDB chain2zeb Chain A Residue 244 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2zeb Potent, nonpeptide inhibitors of human mast cell tryptase. Synthesis and biological evaluation of novel spirocyclic piperidine amide derivatives
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Q87 D188 S189 C190 Q191 W214 G215 E216 G217
Binding residue
(residue number reindexed from 1)		Q87 D188 S189 C190 Q191 W214 G215 E216 G217
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H44 D91 Q191 G192 D193 S194 G195
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
GO:0042802 identical protein binding
Biological Process
GO:0006508 proteolysis
GO:0006952 defense response
GO:0022617 extracellular matrix disassembly
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:2zeb, PDBe:2zeb, PDBj:2zeb
PDBsum2zeb
PubMed18272363
UniProtQ15661|TRYB1_HUMAN Tryptase alpha/beta-1 (Gene Name=TPSAB1)

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