Structure of PDB 3qck Chain A Binding Site BS01

Receptor Information
>3qck Chain A (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEAIPVKQFVKHIGELYSNNQHGFSEDFEEVQRCTADMNITAEHSNHPEN
KHKNRYINILAYDHSRVKLRPLPSKHSDYINANYVDGYNKAKAYIATQGP
LKSTFEDFWRMIWEQNTGIIVMITNLVEKGRRKCDQYWPTENSEEYGNII
VTLKSTKIHACYTVRRFSIRNTKVKQNERVVIQYHYTQWPDMGVPEYALP
VLTFVRRSSAARMPETGPVLVHCSAGVGRTGTYIVIDSMLQQIKDKSTVN
VLGFLKHIRTQRNYLVQTEEQYIFIHDALLEAILGKETE
Ligand information
Ligand IDNX5
InChIInChI=1S/C14H10Cl2O2S/c15-11-6-5-9(7-12(11)16)8-19-13-4-2-1-3-10(13)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyFKRTWCFFXQWRCJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)c1ccccc1SCc2ccc(Cl)c(Cl)c2
ACDLabs 12.01Clc1ccc(cc1Cl)CSc2ccccc2C(=O)O
OpenEye OEToolkits 1.7.0c1ccc(c(c1)C(=O)O)SCc2ccc(c(c2)Cl)Cl
FormulaC14 H10 Cl2 O2 S
Name2-[(3,4-dichlorobenzyl)sulfanyl]benzoic acid
ChEMBLCHEMBL1910963
DrugBank
ZINCZINC000006884503
PDB chain3qck 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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PDB3qck Small molecule receptor protein tyrosine phosphatase [gamma](RPTP[gamma]) ligands that inhibit phosphatase activity via perturbation of the tryptophan-proline-aspartate (WPD) loop
Resolution2.05 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 Y186 W189 V194 P195 V201 F204 R229 Y233 Q271 F274
Annotation score1
Binding affinityMOAD: ic50=5.8uM
PDBbind-CN: -logKd/Ki=5.24,IC50=5.8uM
BindingDB: IC50=5800nM
Enzymatic activity
Catalytic site (original residue number in PDB) E955 D1028 C1060 R1066 T1067 Q1104
Catalytic site (residue number reindexed from 1) E128 D191 C223 R229 T230 Q267
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:3qck, PDBe:3qck, PDBj:3qck
PDBsum3qck
PubMed21882820
UniProtP23470|PTPRG_HUMAN Receptor-type tyrosine-protein phosphatase gamma (Gene Name=PTPRG)

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