Structure of PDB 1aax Chain A Binding Site BS01

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 402 [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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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)		Y46 F182 S215 S216 A217 I219 G220 R221
Binding residue
(residue number reindexed from 1)		Y45 F181 S214 S215 A216 I218 G219 R220
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

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Molecular Function
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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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