Structure of PDB 4y14 Chain A Binding Site BS01

Receptor Information
>4y14 Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSP
FDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWE
QKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKS
YYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRES
GSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRSVDIKKVLLEMRK
FRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED
Ligand information
Ligand IDC0A
InChIInChI=1S/C12H16BrF2N2O6PS/c1-16-11(18)10(17-25(2,22)23)6-7-3-4-8(9(13)5-7)12(14,15)24(19,20)21/h3-5,10,17H,6H2,1-2H3,(H,16,18)(H2,19,20,21)/t10-/m0/s1
InChIKeyGNQQLTLSVIWPPQ-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)[CH](Cc1ccc(c(Br)c1)C(F)(F)[P](O)(O)=O)N[S](C)(=O)=O
OpenEye OEToolkits 1.9.2CNC(=O)[C@H](Cc1ccc(c(c1)Br)C(F)(F)P(=O)(O)O)NS(=O)(=O)C
CACTVS 3.385CNC(=O)[C@H](Cc1ccc(c(Br)c1)C(F)(F)[P](O)(O)=O)N[S](C)(=O)=O
ACDLabs 12.01Brc1cc(ccc1C(F)(F)P(=O)(O)O)CC(C(=O)NC)NS(=O)(=O)C
OpenEye OEToolkits 1.9.2CNC(=O)C(Cc1ccc(c(c1)Br)C(F)(F)P(=O)(O)O)NS(=O)(=O)C
FormulaC12 H16 Br F2 N2 O6 P S
Name3-bromo-4-[difluoro(phosphono)methyl]-N-methyl-Nalpha-(methylsulfonyl)-L-phenylalaninamide
ChEMBL
DrugBank
ZINCZINC000200599630
PDB chain4y14 Chain A Residue 407 [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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PDB4y14 PTP1B inhibition suggests a therapeutic strategy for Rett syndrome.
Resolution1.898 Å
Binding residue
(original residue number in PDB)		Y46 D48 D181 F182 C215 S216 A217 I219 G220 R221
Binding residue
(residue number reindexed from 1)		Y45 D47 D180 F181 C214 S215 A216 I218 G219 R220
Annotation score1
Binding affinityMOAD: Ki=40nM
Enzymatic activity
Catalytic site (original residue number in PDB) D181 C215 R221 S222 Q262
Catalytic site (residue number reindexed from 1) D180 C214 R220 S221 Q257
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:4y14, PDBe:4y14, PDBj:4y14
PDBsum4y14
PubMed26214522
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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