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Structure of PDB 2h4k Chain A Binding Site BS01

Receptor Information
>2h4k 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 ID509
InChIInChI=1S/C13H9BrO5S/c14-9-10(19-6-8(15)16)12(13(17)18)20-11(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)(H,17,18)
InChIKeyMVDWLRCTJUXCCB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c(c(c(s2)C(=O)O)OCC(=O)O)Br
ACDLabs 10.04O=C(O)c2sc(c1ccccc1)c(Br)c2OCC(=O)O
CACTVS 3.341OC(=O)COc1c(Br)c(sc1C(O)=O)c2ccccc2
FormulaC13 H9 Br O5 S
Name4-BROMO-3-(CARBOXYMETHOXY)-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID
ChEMBLCHEMBL213758
DrugBankDB07130
ZINCZINC000014955077
PDB chain2h4k Chain A Residue 300 [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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PDB2h4k Monocyclic thiophenes as protein tyrosine phosphatase 1B inhibitors: Capturing interactions with Asp48.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y46 V49 K120 F182 A217 I219 G220 R221 Q262
Binding residue
(residue number reindexed from 1)		Y45 V48 K119 F181 A216 I218 G219 R220 Q261
Annotation score1
Binding affinityMOAD: Ki=3.2uM
PDBbind-CN: -logKd/Ki=5.49,Ki=3.2uM
BindingDB: Ki=3200nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2h4k, PDBe:2h4k, PDBj:2h4k
PDBsum2h4k
PubMed16806920
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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