Structure of PDB 2h02 Chain A Binding Site BS01

Receptor Information
>2h02 Chain A (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTSCPIKINQFEGHFMKLQADSNYLLSKEYEELKDVGRNQSCDIALLPEN
RGKNRYNNILPYDATRVKLSSDYINASYIPGNNFRREYIVTQGPLPGTKD
DFWKMVWEQNVHNIVMVTQCVEKGRVKCDHYWPADQDSLYYGDLILQMLS
ESVLPEWTIREFKICGEHRLIRHFHYTVWPDHGVPETTQSLIQFVRTVRD
YINRSPGAGPTVVHCSAGVGRTGTFIALDRILQQLDSKDSVDIYGAVHDL
RLHRVHMVQTECQYVYLHQCVRDVLRAR
Ligand information
Ligand ID2UN
InChIInChI=1S/C19H21NO7S/c1-26-17(21)19(18(22)27-2,12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)20-28(23,24)25/h3-11,20H,12-13H2,1-2H3,(H,23,24,25)
InChIKeySUACYXRSGYYBGT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COC(=O)C(Cc1ccccc1)(Cc2ccc(N[S](O)(=O)=O)cc2)C(=O)OC
ACDLabs 10.04O=S(=O)(O)Nc1ccc(cc1)CC(C(=O)OC)(C(=O)OC)Cc2ccccc2
OpenEye OEToolkits 1.5.0COC(=O)C(Cc1ccccc1)(Cc2ccc(cc2)NS(=O)(=O)O)C(=O)OC
FormulaC19 H21 N O7 S
Name{4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3-OXOPROPYL]PHENYL}SULFAMIC ACID
ChEMBLCHEMBL379000
DrugBankDB06989
ZINCZINC000016052091
PDB chain2h02 Chain A Residue 402 [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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PDB2h02 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 G1909 R1910 Q1948
Binding residue
(residue number reindexed from 1)		Y56 N58 D181 H182 C215 S216 A217 V219 G220 R221 Q259
Annotation score1
Binding affinityMOAD: ic50=0.32uM
PDBbind-CN: -logKd/Ki=6.49,IC50=0.32uM
BindingDB: IC50=320nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1870 C1904 R1910 T1911 Q1948
Catalytic site (residue number reindexed from 1) D181 C215 R221 T222 Q259
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:2h02, PDBe:2h02, PDBj:2h02
PDBsum2h02
PubMed16759857
UniProtP23467|PTPRB_HUMAN Receptor-type tyrosine-protein phosphatase beta (Gene Name=PTPRB)

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