Structure of PDB 2i4g Chain A Binding Site BS01

Receptor Information
>2i4g Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTSCPIKINQFEGHFMKLQADSNYLLSKEYEELKDVGRNQSCDIALLPEN
RGKNRYNNILPYDATRVKLSNVCSDYINASYIPGNNFRREYIVTQGPLPG
TKDDFWKMVWEQNVHNIVMVTQCVEKGRVKCDHYWPADQDSLYYGDLILQ
MLSESVLPEWTIREFKICGEEQLDAHRLIRHFHYTVWPDHGVPETTQSLI
QFVRTVRDYINRSPGAGPTVVHCSAGVGRTGTFIALDRILQQLDSKDSVD
IYGAVHDLRLHRVHMVQTECQYVYLHQCVRDVLRARKLR
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 chain2i4g 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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PDB2i4g Engineering the catalytic domain of human protein tyrosine phosphatase beta for structure-based drug discovery.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		Y1733 I1736 D1870 H1871 C1904 S1905 A1906 V1908 G1909 R1910 H1945 Q1948
Binding residue
(residue number reindexed from 1)		Y56 I59 D189 H190 C223 S224 A225 V227 G228 R229 H264 Q267
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D1870 C1904 R1910 T1911 Q1948
Catalytic site (residue number reindexed from 1) D189 C223 R229 T230 Q267
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:2i4g, PDBe:2i4g, PDBj:2i4g
PDBsum2i4g
PubMed17139078
UniProtP23467|PTPRB_HUMAN Receptor-type tyrosine-protein phosphatase beta (Gene Name=PTPRB)

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