Structure of PDB 1c87 Chain A Binding Site BS01

Receptor Information
>1c87 Chain A (length=297) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSP
FDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWE
QKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKT
YYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRES
GSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLL
DMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED
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 chain1c87 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1c87 Structure-based design of a low molecular weight, nonphosphorus, nonpeptide, and highly selective inhibitor of protein-tyrosine phosphatase 1B.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y46 K120 D181 F182 C215 S216 A217 I219 G220 R221 Q262
Binding residue
(residue number reindexed from 1)		Y45 K119 D180 F181 C214 S215 A216 I218 G219 R220 Q261
Annotation score1
Binding affinityMOAD: Ki=63uM
PDBbind-CN: -logKd/Ki=4.20,Ki=63uM
BindingDB: Ki=71449632607551nM
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:1c87, PDBe:1c87, PDBj:1c87
PDBsum1c87
PubMed10744717
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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