Structure of PDB 1c85 Chain A Binding Site BS01

Receptor Information
>1c85 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 IDOBA
InChIInChI=1S/C9H7NO5/c11-7(9(14)15)10-6-4-2-1-3-5(6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyQBYNNSFEMMNINN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(Nc1ccccc1C(=O)O)C(=O)O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)O)NC(=O)C(=O)O
CACTVS 3.341OC(=O)C(=O)Nc1ccccc1C(O)=O
FormulaC9 H7 N O5
Name2-(OXALYL-AMINO)-BENZOIC ACID
ChEMBLCHEMBL139050
DrugBankDB02622
ZINCZINC000002007905
PDB chain1c85 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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PDB1c85 2-(oxalylamino)-benzoic acid is a general, competitive inhibitor of protein-tyrosine phosphatases.
Resolution2.72 Å
Binding residue
(original residue number in PDB)		Y46 D181 F182 C215 S216 A217 G220 R221
Binding residue
(residue number reindexed from 1)		Y45 D180 F181 C214 S215 A216 G219 R220
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.64,Ki=23uM
BindingDB: Ki=22908.68nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1c85, PDBe:1c85, PDBj:1c85
PDBsum1c85
PubMed10702277
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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