Structure of PDB 2h04 Chain A Binding Site BS01

Receptor Information
>2h04 Chain A (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTSCPIKINQFEGHFMKLQADSNYLLSKEYEELKDVGRNQSCDIALLPEN
RGKNRYNNILPYDATRVKLSNSDYINASYIPGNNFRREYIVTQGPLPGTK
DDFWKMVWEQNVHNIVMVTQCVEKGRVKCDHYWPADQDSLYYGDLILQML
SESVLPEWTIREFKICGEHRLIRHFHYTVWPDHGVPETTQSLIQFVRTVR
DYINRSPGAGPTVVHCSAGVGRTGTFIALDRILQQLDSKDSVDIYGAVHD
LRLHRVHMVQTECQYVYLHQCVRDVLRARK
Ligand information
Ligand ID4UN
InChIInChI=1S/C21H21N5O5S/c1-14-22-19(24-30-14)21(20-23-15(2)31-25-20,12-16-6-4-3-5-7-16)13-17-8-10-18(11-9-17)26-32(27,28)29/h3-11,26H,12-13H2,1-2H3,(H,27,28,29)
InChIKeySXDBFKLPNPUPRI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1onc(n1)C(Cc2ccccc2)(Cc3ccc(N[S](O)(=O)=O)cc3)c4noc(C)n4
OpenEye OEToolkits 1.5.0Cc1nc(no1)C(Cc2ccccc2)(Cc3ccc(cc3)NS(=O)(=O)O)c4nc(on4)C
ACDLabs 10.04O=S(=O)(O)Nc1ccc(cc1)CC(c2nc(on2)C)(c3nc(on3)C)Cc4ccccc4
FormulaC21 H21 N5 O5 S
Name{4-[2,2-BIS(5-METHYL-1,2,4-OXADIAZOL-3-YL)-3-PHENYLPROPYL]PHENYL}SULFAMIC ACID
ChEMBL
DrugBankDB07127
ZINCZINC000016052092
PDB chain2h04 Chain A Residue 401 [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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PDB2h04 Design and synthesis of potent, non-peptidic inhibitors of HPTPbeta.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y1733 N1735 D1870 H1871 C1904 S1905 A1906 V1908 R1910 H1945
Binding residue
(residue number reindexed from 1)		Y56 N58 D182 H183 C216 S217 A218 V220 R222 H257
Annotation score1
Binding affinityMOAD: ic50=0.07uM
Enzymatic activity
Catalytic site (original residue number in PDB) D1870 C1904 R1910 T1911 Q1948
Catalytic site (residue number reindexed from 1) D182 C216 R222 T223 Q260
Enzyme Commision number 3.1.3.48: protein-tyrosine-phosphatase.
Gene Ontology
Molecular Function
GO:0004725 protein tyrosine phosphatase activity
Biological Process
GO:0006470 protein dephosphorylation
GO:0016311 dephosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2h04, PDBe:2h04, PDBj:2h04
PDBsum2h04
PubMed16759857
UniProtP23467|PTPRB_HUMAN Receptor-type tyrosine-protein phosphatase beta (Gene Name=PTPRB)

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