Structure of PDB 3qce Chain B Binding Site BS01

Receptor Information
>3qce Chain B (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEAIPVKQFVKHIGELYSNNQHGFSEDFEEVQRCTADMNITAEHSNHPEN
KHKNRYINILAYDHSRVKLRPLPGKSKHSDYINANYVDGYNKAKAYIATQ
GPLKSTFEDFWRMIWEQNTGIIVMITNLVEKGRRKCDQYWPTENSEEYGN
IIVTLKSTKIHACYTVRRFSIRNTKNERVVIQYHYTQWPDMGVPEYALPV
LTFVRRSSAARMPETGPVLVHCSAGVGRTGTYIVIDSMLQQIKDKSTVNV
LGFLKHIRTQRNYLVQTEEQYIFIHDALLEAILG
Ligand information
Ligand IDNXY
InChIInChI=1S/C12H8Cl2O2S2/c13-8-2-1-7(5-9(8)14)6-18-10-3-4-17-11(10)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyUCHDVTOVFHVWOS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(c(cc1CSc2ccsc2C(=O)O)Cl)Cl
CACTVS 3.370OC(=O)c1sccc1SCc2ccc(Cl)c(Cl)c2
ACDLabs 12.01O=C(O)c2sccc2SCc1cc(Cl)c(Cl)cc1
FormulaC12 H8 Cl2 O2 S2
Name3-[(3,4-dichlorobenzyl)sulfanyl]thiophene-2-carboxylic acid
ChEMBLCHEMBL1403981
DrugBank
ZINCZINC000003883136
PDB chain3qce Chain B Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qce Small molecule receptor protein tyrosine phosphatase [gamma](RPTP[gamma]) ligands that inhibit phosphatase activity via perturbation of the tryptophan-proline-aspartate (WPD) loop
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I950 Y1023 W1026 V1031 V1038 F1041 R1066 Y1070 Q1108 F1111
Binding residue
(residue number reindexed from 1)		I125 Y185 W188 V193 V200 F203 R228 Y232 Q270 F273
Annotation score1
Binding affinityMOAD: Ki=2.5uM
PDBbind-CN: -logKd/Ki=5.60,Ki=2.5uM
BindingDB: Ki=2500nM,IC50=2500nM
Enzymatic activity
Catalytic site (original residue number in PDB) E955 D1028 C1060 R1066 T1067 Q1104
Catalytic site (residue number reindexed from 1) E130 D190 C222 R228 T229 Q266
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:3qce, PDBe:3qce, PDBj:3qce
PDBsum3qce
PubMed21882820
UniProtP23470|PTPRG_HUMAN Receptor-type tyrosine-protein phosphatase gamma (Gene Name=PTPRG)

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