Structure of PDB 2fxr Chain A Binding Site BS01

Receptor Information
>2fxr Chain A (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 chain2fxr Chain A Residue 999 [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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PDB2fxr Structure-guided design of Peptide-based tryptase inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V35 F41 H57 C58 K60D A63 Q98 D189 S190 C191 Q192 G193 D194 S195 W215
Binding residue
(residue number reindexed from 1)		V20 F28 H44 C45 K51 A55 Q87 D188 S189 C190 Q191 G192 D193 S194 W214
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.60,Ki=25nM
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
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Cellular Component
External links
PDB RCSB:2fxr, PDBe:2fxr, PDBj:2fxr
PDBsum2fxr
PubMed16681368
UniProtP20231|TRYB2_HUMAN Tryptase beta-2 (Gene Name=TPSB2)

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