Structure of PDB 2i5x Chain A Binding Site BS01

Receptor Information
>2i5x 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
RGKNRYNNILPYDATRVKLSNPCSDYINASYIPGNNFRREYIVTQGPLPG
TKDDFWKMVWEQNVHNIVMVTQCVEKGRVKCDHYWPADQDSLYYGDLILQ
MLSESVLPEWTIREFKICGHRLIRHFHYTVWPDHGVPETTQSLIQFVRTV
RDYINRSPGAGPTVVHCSAGVGRTGTFIALDRILQQLDSKDSVDIYGAVH
DLRLHRVHMVQTECQYVYLHQCVRDVLRAR
Ligand information
Ligand IDUA5
InChIInChI=1S/C8H11NO3S/c1-2-7-3-5-8(6-4-7)9-13(10,11)12/h3-6,9H,2H2,1H3,(H,10,11,12)
InChIKeyHXARYYGNSVTEFC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCc1ccc(N[S](O)(=O)=O)cc1
ACDLabs 10.04O=S(=O)(O)Nc1ccc(cc1)CC
OpenEye OEToolkits 1.5.0CCc1ccc(cc1)NS(=O)(=O)O
FormulaC8 H11 N O3 S
Name(4-ETHYLPHENYL)SULFAMIC ACID
ChEMBL
DrugBankDB08678
ZINCZINC000016052169
PDB chain2i5x Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2i5x Engineering the catalytic domain of human protein tyrosine phosphatase beta for structure-based drug discovery.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y1733 D1870 H1871 C1904 S1905 A1906 V1908 G1909 R1910
Binding residue
(residue number reindexed from 1)		Y56 D183 H184 C217 S218 A219 V221 G222 R223
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D1870 C1904 R1910 T1911 Q1948
Catalytic site (residue number reindexed from 1) D183 C217 R223 T224 Q261
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2i5x, PDBe:2i5x, PDBj:2i5x
PDBsum2i5x
PubMed17139078
UniProtP23467|PTPRB_HUMAN Receptor-type tyrosine-protein phosphatase beta (Gene Name=PTPRB)

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