Structure of PDB 3eb1 Chain A Binding Site BS01

Receptor Information
>3eb1 Chain A (length=283) 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
EMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGD
Ligand information
Ligand IDLZQ
InChIInChI=1S/C24H21NO4/c26-22(15-23(27)24(28)29)20-12-7-13-21(14-20)25(16-18-8-3-1-4-9-18)17-19-10-5-2-6-11-19/h1-14H,15-17H2,(H,28,29)
InChIKeyRMWVENXKUQXLPW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN(Cc2ccccc2)c3cccc(c3)C(=O)CC(=O)C(=O)O
CACTVS 3.341OC(=O)C(=O)CC(=O)c1cccc(c1)N(Cc2ccccc2)Cc3ccccc3
ACDLabs 10.04O=C(O)C(=O)CC(=O)c3cc(N(Cc1ccccc1)Cc2ccccc2)ccc3
FormulaC24 H21 N O4
Name4-[3-(dibenzylamino)phenyl]-2,4-dioxobutanoic acid
ChEMBLCHEMBL1234135
DrugBankDB08147
ZINCZINC000032090939
PDB chain3eb1 Chain A Residue 322 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3eb1 Targeting inactive enzyme conformation: aryl diketoacid derivatives as a new class of PTP1B inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y46 D48 A217 G220 Q262 Q266
Binding residue
(residue number reindexed from 1)		Y45 D47 A216 G219 Q261 Q265
Annotation score1
Binding affinityMOAD: Ki=16.3uM
PDBbind-CN: -logKd/Ki=4.79,Ki=16.3uM
BindingDB: IC50=20000nM
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:3eb1, PDBe:3eb1, PDBj:3eb1
PDBsum3eb1
PubMed19012396
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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