Structure of PDB 3qcl Chain A Binding Site BS01

Receptor Information
>3qcl 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]
MEAIPVKQFVKHIGELYSNNQHGFSEDFEEVQRSTADMNITAEHSNHPEN
KHKNRYINILAYDHSRVKLRPLPGSKHSDYINANYVDGYNKAKAYIATQG
PLKSTFEDFWRMIWEQNTGIIVMITNLVEKGRRKCDQYWPTENTEEYGNI
IVTLKSTKIHACYTVRRFSIRNTKVKQNERVVIQYHYTQWPDMGVPEYAL
PVLTFVRRSSAARMPETGPVLVHCSAGVGRTGTYIVIDSMLQQIKDKSTV
NVLGFLKHIRTQRNYLVQTEEQYIFIHDALLEAILGKET
Ligand information
Ligand IDNXV
InChIInChI=1S/C18H14Cl2O3S/c19-15-7-5-13(9-16(15)20)11-24-17-10-12(3-1-2-8-21)4-6-14(17)18(22)23/h4-7,9-10,21H,2,8,11H2,(H,22,23)
InChIKeyLYKDQGOGGHKHLP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1Cl)CSc2cc(C#CCCO)ccc2C(=O)O
OpenEye OEToolkits 1.7.0c1cc(c(cc1CSc2cc(ccc2C(=O)O)C#CCCO)Cl)Cl
CACTVS 3.370OCCC#Cc1ccc(C(O)=O)c(SCc2ccc(Cl)c(Cl)c2)c1
FormulaC18 H14 Cl2 O3 S
Name2-[(3,4-dichlorobenzyl)sulfanyl]-4-(4-hydroxybut-1-yn-1-yl)benzoic acid
ChEMBLCHEMBL1910966
DrugBank
ZINCZINC000073139326
PDB chain3qcl 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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PDB3qcl 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 T1069 Y1070 E1107 I1110 F1111
Binding residue
(residue number reindexed from 1)		I124 Y187 W190 V195 P196 V202 F205 R230 T233 Y234 E271 I274 F275
Annotation score1
Binding affinityMOAD: ic50=4uM
PDBbind-CN: -logKd/Ki=5.40,IC50=4.0uM
BindingDB: IC50=4000nM
Enzymatic activity
Catalytic site (original residue number in PDB) E955 D1028 C1060 R1066 T1067 Q1104
Catalytic site (residue number reindexed from 1) E129 D192 C224 R230 T231 Q268
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:3qcl, PDBe:3qcl, PDBj:3qcl
PDBsum3qcl
PubMed21882820
UniProtP23470|PTPRG_HUMAN Receptor-type tyrosine-protein phosphatase gamma (Gene Name=PTPRG)

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