Structure of PDB 1wax Chain A Binding Site BS02

Receptor Information
>1wax 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
GSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLL
EMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED
Ligand information
Ligand IDLO1
InChIInChI=1S/C9H10N2O3/c10-5-6-1-3-7(4-2-6)11-8(12)9(13)14/h1-4H,5,10H2,(H,11,12)(H,13,14)
InChIKeyRKILOCCSAVHHJT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NCc1ccc(NC(=O)C(O)=O)cc1
ACDLabs 10.04O=C(Nc1ccc(cc1)CN)C(=O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1CN)NC(=O)C(=O)O
FormulaC9 H10 N2 O3
Name[[4-(AMINOMETHYL)PHENYL]AMINO]OXO-ACETIC ACID,
ChEMBLCHEMBL426815
DrugBankDB02420
ZINC
PDB chain1wax Chain A Residue 1300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1wax Fragment-Based Lead Discovery Using X-Ray Crystallography
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y46 D48 D181 F182 C215 S216 A217 G220 R221 Q262
Binding residue
(residue number reindexed from 1)		Y45 D47 D180 F181 C214 S215 A216 G219 R220 Q261
Annotation score1
Binding affinityMOAD: ic50=86uM
PDBbind-CN: -logKd/Ki=4.07,IC50=86uM
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 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:1wax, PDBe:1wax, PDBj:1wax
PDBsum1wax
PubMed15658854
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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