Structure of PDB 2za5 Chain C Binding Site BS01

Receptor Information
>2za5 Chain C (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 ID2FF
InChIInChI=1S/C26H24N2O3/c27-17-20-7-10-23-22(16-20)26(18-30-23)12-14-28(15-13-26)25(29)24-11-9-21(31-24)8-6-19-4-2-1-3-5-19/h1-5,7,9-11,16H,12-15,17-18,27H2
InChIKeyYKTUSHSSKIWDRY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C#Cc2ccc(o2)C(=O)N3CCC4(CC3)COc5c4cc(cc5)CN
CACTVS 3.341NCc1ccc2OCC3(CCN(CC3)C(=O)c4oc(cc4)C#Cc5ccccc5)c2c1
ACDLabs 10.04O=C(N3CCC1(c2c(OC1)ccc(c2)CN)CC3)c5oc(C#Cc4ccccc4)cc5
FormulaC26 H24 N2 O3
Name(5-(aminomethyl)-2H-spiro[benzofuran-3,4'-piperidine]-1'-yl)(5-(phenylethynyl)furan-2-yl)methanone
ChEMBLCHEMBL255590
DrugBankDB06962
ZINCZINC000024953575
PDB chain2za5 Chain C Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2za5 Potent, nonpeptide inhibitors of human mast cell tryptase. Synthesis and biological evaluation of novel spirocyclic piperidine amide derivatives
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y177 D203 S204 C205 Q206 W229 G230 E231 G232 R238
Binding residue
(residue number reindexed from 1)		Y162 D188 S189 C190 Q191 W214 G215 E216 G217 R223
Annotation score1
Binding affinityMOAD: Ki=3.7nM
PDBbind-CN: -logKd/Ki=8.43,Ki=3.7nM
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:2za5, PDBe:2za5, PDBj:2za5
PDBsum2za5
PubMed18272363
UniProtP20231|TRYB2_HUMAN Tryptase beta-2 (Gene Name=TPSB2)

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