Structure of PDB 1q1m Chain A Binding Site BS01

Receptor Information
>1q1m Chain A (length=298) 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
EMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDL
Ligand information
Ligand ID234
InChIInChI=1S/C21H16FNO7/c1-28-21(27)19-16(24)5-2-6-17(19)29-9-3-4-12-7-8-14(22)13(10-12)18-11-15(20(25)26)23-30-18/h2-8,10-11,24H,9H2,1H3,(H,25,26)/b4-3+
InChIKeyQKHWJUMLYAYZFS-ONEGZZNKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COC(=O)c1c(cccc1OC\C=C\c2ccc(c(c2)c3cc(no3)C(=O)O)F)O
ACDLabs 10.04O=C(O)c3noc(c2c(F)ccc(/C=C/COc1cccc(O)c1C(=O)OC)c2)c3
OpenEye OEToolkits 1.5.0COC(=O)c1c(cccc1OCC=Cc2ccc(c(c2)c3cc(no3)C(=O)O)F)O
CACTVS 3.341COC(=O)c1c(O)cccc1OC/C=C/c2ccc(F)c(c2)c3onc(c3)C(O)=O
CACTVS 3.341COC(=O)c1c(O)cccc1OCC=Cc2ccc(F)c(c2)c3onc(c3)C(O)=O
FormulaC21 H16 F N O7
Name5-{2-FLUORO-5-[3-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-PROPENYL]-PHENYL}-ISOXAZOLE-3-CARBOXYLIC ACID;
COMPOUND 9
ChEMBLCHEMBL117869
DrugBankDB02014
ZINCZINC000002047375
PDB chain1q1m Chain A Residue 322 [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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PDB1q1m Fragment screening and assembly: a highly efficient approach to a selective and cell active protein tyrosine phosphatase 1B inhibitor.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		R24 Y46 V49 F182 C215 S216 A217 I219 G220 R221 R254 G259 Q262 L299
Binding residue
(residue number reindexed from 1)		R23 Y45 V48 F181 C214 S215 A216 I218 G219 R220 R253 G258 Q261 L298
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.16,Ki=6.9uM
BindingDB: Ki=6900nM,IC50=110000nM
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:1q1m, PDBe:1q1m, PDBj:1q1m
PDBsum1q1m
PubMed13678400
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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