Structure of PDB 1c86 Chain A Binding Site BS01

Receptor Information
>1c86 Chain A (length=296) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYVNVSPF
DHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQ
KSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKTY
YTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESG
SLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLD
MRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED
Ligand information
Ligand IDOPA
InChIInChI=1S/C10H9NO6S/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeySNNOZMNTPOIDSI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)C(=O)Nc1sc2COCCc2c1C(O)=O
OpenEye OEToolkits 1.5.0C1COCc2c1c(c(s2)NC(=O)C(=O)O)C(=O)O
ACDLabs 10.04O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCOC2
FormulaC10 H9 N O6 S
Name2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID
ChEMBLCHEMBL138806
DrugBankDB03102
ZINCZINC000002047294
PDB chain1c86 Chain A Residue 301 [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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PDB1c86 Structure-based design of a low molecular weight, nonphosphorus, nonpeptide, and highly selective inhibitor of protein-tyrosine phosphatase 1B.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y46 N48 K120 D181 F182 C215 S216 A217 I219 G220 R221 Q262
Binding residue
(residue number reindexed from 1)		Y44 N46 K118 D179 F180 C213 S214 A215 I217 G218 R219 Q260
Annotation score1
Binding affinityMOAD: Ki=20uM
PDBbind-CN: -logKd/Ki=4.70,Ki=20uM
BindingDB: Ki=71449632607551nM
Enzymatic activity
Catalytic site (original residue number in PDB) D181 C215 R221 S222 Q262
Catalytic site (residue number reindexed from 1) D179 C213 R219 S220 Q260
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:1c86, PDBe:1c86, PDBj:1c86
PDBsum1c86
PubMed10744717
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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