Structure of PDB 5f03 Chain B Binding Site BS01

Receptor Information
>5f03 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 ID5TA
InChIInChI=1S/C24H20ClN3O3/c25-23-19(6-3-11-27-23)10-9-17-4-1-7-20(12-17)28-15-22(31-24(28)29)16-30-21-8-2-5-18(13-21)14-26/h1-8,11-13,22H,14-16,26H2/t22-/m0/s1
InChIKeyDALBYXAUBIFWAM-QFIPXVFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCc1cccc(OC[CH]2CN(C(=O)O2)c3cccc(c3)C#Cc4cccnc4Cl)c1
OpenEye OEToolkits 2.0.4c1cc(cc(c1)OCC2CN(C(=O)O2)c3cccc(c3)C#Cc4cccnc4Cl)CN
OpenEye OEToolkits 2.0.4c1cc(cc(c1)OC[C@@H]2CN(C(=O)O2)c3cccc(c3)C#Cc4cccnc4Cl)CN
CACTVS 3.385NCc1cccc(OC[C@@H]2CN(C(=O)O2)c3cccc(c3)C#Cc4cccnc4Cl)c1
FormulaC24 H20 Cl N3 O3
Name(5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-one
ChEMBL
DrugBank
ZINCZINC000584905179
PDB chain5f03 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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PDB5f03 A Real-World Perspective on Molecular Design.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		Q98 Y172 I175 D189 S190 C191 Q192 S195 V213 W215 G216 E217 G219 R224
Binding residue
(residue number reindexed from 1)		Q87 Y162 I174 D188 S189 C190 Q191 S194 V212 W214 G215 E216 G217 R223
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
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:5f03, PDBe:5f03, PDBj:5f03
PDBsum5f03
PubMed26878596
UniProtQ15661|TRYB1_HUMAN Tryptase alpha/beta-1 (Gene Name=TPSAB1)

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