Structure of PDB 2fs8 Chain C Binding Site BS01

Receptor Information
>2fs8 Chain C (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 IDC3A
InChIInChI=1S/C31H35N5O5/c1-2-15-40-31(39)34-26(12-9-21-13-14-32-19-21)28(37)29-35-27(41-36-29)16-20-7-10-22(11-8-20)30(38)33-25-17-23-5-3-4-6-24(23)18-25/h2-8,10-11,21,25-26,32H,1,9,12-19H2,(H,33,38)(H,34,39)/t21-,26-/m1/s1
InChIKeyYCRRSNQAJBEKFO-QFQXNSOFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C=CCOC(=O)N[CH](CC[CH]1CCNC1)C(=O)c2noc(Cc3ccc(cc3)C(=O)NC4Cc5ccccc5C4)n2
OpenEye OEToolkits 1.5.0C=CCOC(=O)NC(CCC1CCNC1)C(=O)c2nc(on2)Cc3ccc(cc3)C(=O)NC4Cc5ccccc5C4
ACDLabs 10.04O=C(c1nc(on1)Cc4ccc(C(=O)NC3Cc2ccccc2C3)cc4)C(NC(=O)OC\C=C)CCC5CCNC5
OpenEye OEToolkits 1.5.0C=CCOC(=O)N[C@H](CC[C@@H]1CCNC1)C(=O)c2nc(on2)Cc3ccc(cc3)C(=O)NC4Cc5ccccc5C4
CACTVS 3.341C=CCOC(=O)N[C@H](CC[C@@H]1CCNC1)C(=O)c2noc(Cc3ccc(cc3)C(=O)NC4Cc5ccccc5C4)n2
FormulaC31 H35 N5 O5
NameALLYL {(1S)-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]-3-PYRROLIDIN-3-YLPROPYL}CARBAMATE
ChEMBL
DrugBank
ZINCZINC000038450876
PDB chain2fs8 Chain C Residue 997 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2fs8 Structure-guided design of Peptide-based tryptase inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V35 F41 H57 C58 A63 L64 S190 C191 Q192 G193 S195 S214 W215 C220
Binding residue
(residue number reindexed from 1)		V20 F28 H44 C45 A55 L56 S189 C190 Q191 G192 S194 S213 W214 C218
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2fs8, PDBe:2fs8, PDBj:2fs8
PDBsum2fs8
PubMed16681368
UniProtP20231|TRYB2_HUMAN Tryptase beta-2 (Gene Name=TPSB2)

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