Structure of PDB 1aax Chain A Binding Site BS02

Receptor Information
>1aax Chain A (length=297) 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
GSLSPEHGPVVVHSSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLL
EMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED
Ligand information
Ligand IDBPM
InChIInChI=1S/C13H14O8P2/c14-22(15,16)20-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)21-23(17,18)19/h1-8H,9H2,(H2,14,15,16)(H2,17,18,19)
InChIKeyLGSCVLKUKMBYNC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O[P](O)(=O)Oc1ccc(Cc2ccc(O[P](O)(O)=O)cc2)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1Cc2ccc(cc2)OP(=O)(O)O)OP(=O)(O)O
ACDLabs 12.01O=P(O)(O)Oc1ccc(cc1)Cc2ccc(OP(=O)(O)O)cc2
FormulaC13 H14 O8 P2
Name4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOSPHONOOXY]BENZEN;
bis-(para-phosphophenyl)
ChEMBL
DrugBankDB07480
ZINCZINC000003871034
PDB chain1aax Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1aax Identification of a second aryl phosphate-binding site in protein-tyrosine phosphatase 1B: a paradigm for inhibitor design.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R24 D48 R254 M258 G259 Q262
Binding residue
(residue number reindexed from 1)		R23 D47 R253 M257 G258 Q261
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D181 S215 R221 S222 Q262
Catalytic site (residue number reindexed from 1) D180 S214 R220 S221 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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1aax, PDBe:1aax, PDBj:1aax
PDBsum1aax
PubMed9391040
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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