Structure of PDB 4a6l Chain B Binding Site BS01

Receptor Information
>4a6l 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 IDP43
InChIInChI=1S/C25H23FN2O2/c26-23-7-2-1-5-20(23)8-9-22-10-11-24(30-22)25(29)28-14-12-19(13-15-28)21-6-3-4-18(16-21)17-27/h1-7,10-11,16,19H,12-15,17,27H2
InChIKeyFTLQSQQQFMZPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCc1cccc(c1)C2CCN(CC2)C(=O)c3oc(cc3)C#Cc4ccccc4F
ACDLabs 12.01O=C(c2oc(C#Cc1ccccc1F)cc2)N4CCC(c3cccc(c3)CN)CC4
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C#Cc2ccc(o2)C(=O)N3CCC(CC3)c4cccc(c4)CN)F
FormulaC25 H23 F N2 O2
Name1-{3-[1-({5-[(2-fluorophenyl)ethynyl]furan-2-yl}carbonyl)piperidin-4-yl]phenyl}methanamine
ChEMBLCHEMBL272997
DrugBank
ZINCZINC000003962193
PDB chain4a6l Chain B Residue 1263 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4a6l Structure-Based Library Design and the Discovery of a Potent and Selective Mast Cell Beta-Tryptase Inhibitor as an Oral Therapeutic Agent.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Y181 I193 D207 S208 C209 S213 V231 W233 G234 E235 G237
Binding residue
(residue number reindexed from 1)		Y162 I174 D188 S189 C190 S194 V212 W214 G215 E216 G217
Annotation score1
Binding affinityMOAD: Ki=10nM
Enzymatic activity
Catalytic site (original residue number in PDB) H59 D109 Q210 G211 D212 S213 G214
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:4a6l, PDBe:4a6l, PDBj:4a6l
PDBsum4a6l
PubMed22192588
UniProtP20231|TRYB2_HUMAN Tryptase beta-2 (Gene Name=TPSB2)

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