Structure of PDB 3qch Chain A Binding Site BS01

Receptor Information
>3qch Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEAIPVKQFVKHIGELYSNNQHGFSEDFEEVQRCTADMNITAEHSNHPEN
KHKNRYINILAYDHSRVKLRPLPSKHSDYINANYVDGYNKAKAYIATQGP
LKSTFEDFWRMIWEQNTGIIVMITNLVEKGRRKCDQYWPTENSEEYGNII
VTLKSTKIHACYTVRRFSIRNTKQNERVVIQYHYTQWPDMGVPEYALPVL
TFVRRSSAARMPETGPVLVHCSAGVGRTGTYIVIDSMLQQIKDKSTVNVL
GFLKHIRTQRNYLVQTEEQYIFIHDALLEAILGK
Ligand information
Ligand IDNX2
InChIInChI=1S/C13H11Cl2NO3S3/c1-22(18,19)16-13(17)12-11(4-5-20-12)21-7-8-2-3-9(14)10(15)6-8/h2-6H,7H2,1H3,(H,16,17)
InChIKeyWUCGCEYWGIIVMD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(NC(=O)c2sccc2SCc1cc(Cl)c(Cl)cc1)C
OpenEye OEToolkits 1.7.0CS(=O)(=O)NC(=O)c1c(ccs1)SCc2ccc(c(c2)Cl)Cl
CACTVS 3.370C[S](=O)(=O)NC(=O)c1sccc1SCc2ccc(Cl)c(Cl)c2
FormulaC13 H11 Cl2 N O3 S3
Name3-[(3,4-dichlorobenzyl)sulfanyl]-N-(methylsulfonyl)thiophene-2-carboxamide
ChEMBLCHEMBL1910886
DrugBank
ZINCZINC000073129300
PDB chain3qch Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qch Small molecule receptor protein tyrosine phosphatase [gamma](RPTP[gamma]) ligands that inhibit phosphatase activity via perturbation of the tryptophan-proline-aspartate (WPD) loop
Resolution2.4 Å
Binding residue
(original residue number in PDB)		I950 Y1023 W1026 V1031 P1032 V1038 F1041 R1066 Y1070 Q1108 F1111
Binding residue
(residue number reindexed from 1)		I123 Y184 W187 V192 P193 V199 F202 R227 Y231 Q269 F272
Annotation score1
Binding affinityMOAD: ic50=3.3uM
PDBbind-CN: -logKd/Ki=5.48,IC50=3.3uM
BindingDB: IC50=3300nM
Enzymatic activity
Catalytic site (original residue number in PDB) E955 D1028 C1060 R1066 T1067 Q1104
Catalytic site (residue number reindexed from 1) E128 D189 C221 R227 T228 Q265
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:3qch, PDBe:3qch, PDBj:3qch
PDBsum3qch
PubMed21882820
UniProtP23470|PTPRG_HUMAN Receptor-type tyrosine-protein phosphatase gamma (Gene Name=PTPRG)

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