Structure of PDB 2fww Chain B Binding Site BS01

Receptor Information
>2fww 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 IDC1R
InChIInChI=1S/C9H17NO/c11-8-2-1-3-9-4-6-10-7-5-9/h8-10H,1-7H2
InChIKeyHADYAKDSDIXWOF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341		O=CCCCC1CCNCC1
OpenEye OEToolkits 1.5.0C1CNCCC1CCCC=O
FormulaC9 H17 N O
Name4-PIPERIDINEBUTYRATE;
4-PIPERIDIN-4-YLBUTANAL
ChEMBL
DrugBankDB04654
ZINCZINC000012504451
PDB chain2fww Chain B Residue 998 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2fww Structure-guided design of Peptide-based tryptase inhibitors.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		D189 S190 C191 Q192 S195 W215
Binding residue
(residue number reindexed from 1)		D188 S189 C190 Q191 S194 W214
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
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:2fww, PDBe:2fww, PDBj:2fww
PDBsum2fww
PubMed16681368
UniProtP20231|TRYB2_HUMAN Tryptase beta-2 (Gene Name=TPSB2)

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