Structure of PDB 2i4h Chain A Binding Site BS01

Receptor Information
>2i4h 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
RGKNRYNNILPYDATRVKLSCSDYINASYIPGNNFRREYIVTQGPLPGTK
DDFWKMVWEQNVHNIVMVTQCVEKGRVKCDHYWPADQDSLYYGDLILQML
SESVLPEWTIREFKICHRLIRHFHYTVWPDHGVPETTQSLIQFVRTVRDY
INRSPGAGPTVVHCSAGVGRTGTFIALDRILQQLDSKDSVDIYGAVHDLR
LHRVHMVQTECQYVYLHQCVRDVLRARKLR
Ligand information
Ligand IDUA1
InChIInChI=1S/C24H32N4O8S/c1-24(2,3)36-23(32)27-20(14-16-7-11-18(29)12-8-16)22(31)26-19(21(30)25-4)13-15-5-9-17(10-6-15)28-37(33,34)35/h5-12,19-20,28-29H,13-14H2,1-4H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34,35)/t19-,20-/m0/s1
InChIKeyWHAYYJWTZOFXQG-PMACEKPBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CNC(=O)[CH](Cc1ccc(N[S](O)(=O)=O)cc1)NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C
ACDLabs 10.04O=S(=O)(O)Nc1ccc(cc1)CC(C(=O)NC)NC(=O)C(NC(=O)OC(C)(C)C)Cc2ccc(O)cc2
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)NC(Cc1ccc(cc1)O)C(=O)NC(Cc2ccc(cc2)NS(=O)(=O)O)C(=O)NC
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](Cc2ccc(cc2)NS(=O)(=O)O)C(=O)NC
CACTVS 3.341CNC(=O)[C@H](Cc1ccc(N[S](O)(=O)=O)cc1)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OC(C)(C)C
FormulaC24 H32 N4 O8 S
NameN-(TERT-BUTOXYCARBONYL)-L-TYROSYL-N-METHYL-4-(SULFOAMINO)-L-PHENYLALANINAMIDE
ChEMBL
DrugBank
ZINCZINC000016052164
PDB chain2i4h 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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PDB2i4h Engineering the catalytic domain of human protein tyrosine phosphatase beta for structure-based drug discovery.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		Y1733 N1734 N1735 D1870 H1871 C1904 S1905 A1906 V1908 G1909 R1910
Binding residue
(residue number reindexed from 1)		Y56 N57 N58 D180 H181 C214 S215 A216 V218 G219 R220
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D1870 C1904 R1910 T1911 Q1948
Catalytic site (residue number reindexed from 1) D180 C214 R220 T221 Q258
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:2i4h, PDBe:2i4h, PDBj:2i4h
PDBsum2i4h
PubMed17139078
UniProtP23467|PTPRB_HUMAN Receptor-type tyrosine-protein phosphatase beta (Gene Name=PTPRB)

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