Structure of PDB 1ecv Chain A Binding Site BS01

Receptor Information
>1ecv 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 ID878
InChIInChI=1S/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)
InChIKeySHSWHSQPJKMCPN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1I)C(=O)O)NC(=O)C(=O)O
ACDLabs 10.04Ic1cc(c(NC(=O)C(=O)O)cc1)C(=O)O
CACTVS 3.341OC(=O)C(=O)Nc1ccc(I)cc1C(O)=O
FormulaC9 H6 I N O5
Name5-IODO-2-(OXALYL-AMINO)-BENZOIC ACID;
NOVO NORDISK A/S COMPOUND
ChEMBLCHEMBL336908
DrugBankDB02662
ZINCZINC000002046846
PDB chain1ecv 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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PDB1ecv 2-(oxalylamino)-benzoic acid is a general, competitive inhibitor of protein-tyrosine phosphatases.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		Y46 V49 K120 D181 F182 C215 S216 A217 I219 G220 R221
Binding residue
(residue number reindexed from 1)		Y45 V48 K119 D180 F181 C214 S215 A216 I218 G219 R220
Annotation score1
Binding affinityMOAD: Ki=14uM
PDBbind-CN: -logKd/Ki=4.85,Ki=14uM
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:1ecv, PDBe:1ecv, PDBj:1ecv
PDBsum1ecv
PubMed10702277
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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