Structure of PDB 4mpw Chain B Binding Site BS01

Receptor Information
>4mpw Chain B (length=243) 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
KVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVPK
Ligand information
Ligand ID2AJ
InChIInChI=1S/C46H54N4O5Si2/c1-56(2,43-29-53-41-13-11-37(25-39(41)43)45(51)49-19-15-33(16-20-49)35-9-5-7-31(23-35)27-47)55-57(3,4)44-30-54-42-14-12-38(26-40(42)44)46(52)50-21-17-34(18-22-50)36-10-6-8-32(24-36)28-48/h5-14,23-26,29-30,33-34H,15-22,27-28,47-48H2,1-4H3
InChIKeyQZWGPXDECIOSGU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[Si](C)(c1coc2c1cc(cc2)C(=O)N3CCC(CC3)c4cccc(c4)CN)O[Si](C)(C)c5coc6c5cc(cc6)C(=O)N7CCC(CC7)c8cccc(c8)CN
ACDLabs 12.01O=C(N2CCC(c1cccc(c1)CN)CC2)c3ccc4occ(c4c3)[Si](O[Si](c5c6cc(ccc6oc5)C(=O)N8CCC(c7cccc(c7)CN)CC8)(C)C)(C)C
CACTVS 3.385C[Si](C)(O[Si](C)(C)c1coc2ccc(cc12)C(=O)N3CCC(CC3)c4cccc(CN)c4)c5coc6ccc(cc56)C(=O)N7CCC(CC7)c8cccc(CN)c8
FormulaC46 H54 N4 O5 Si2
Name[(1,1,3,3-tetramethyldisiloxane-1,3-diyl)di-1-benzofuran-3,5-diyl]bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
ChEMBL
DrugBank
ZINCZINC000231558052
PDB chain4mpw Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mpw A Novel, Nonpeptidic, Orally Active Bivalent Inhibitor of Human beta-Tryptase.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		T115 Q117 D218 S219 C220 Q221 V242 W244 G245 G247
Binding residue
(residue number reindexed from 1)		T85 Q87 D188 S189 C190 Q191 V212 W214 G215 G217
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H74 D121 Q221 G222 D223 S224 G225
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:4mpw, PDBe:4mpw, PDBj:4mpw
PDBsum4mpw
PubMed30134249
UniProtQ15661|TRYB1_HUMAN Tryptase alpha/beta-1 (Gene Name=TPSAB1)

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