Structure of PDB 3d9c Chain A Binding Site BS01

Receptor Information
>3d9c Chain A (length=282) 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
EMRKFRMGLIQTADQLRFSYLAVIEGAKFIMG
Ligand information
Ligand IDZYZ
InChIInChI=1S/C16H23NO6Se/c1-16(2,3)23-15(19)17-13(14(18)22-4)9-11-5-7-12(8-6-11)10-24(20)21/h5-8,13H,9-10H2,1-4H3,(H,17,19)(H,20,21)/t13-/m0/s1
InChIKeyCEUSGDKNGCAEAX-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(OC(C)(C)C)NC(C(=O)OC)Cc1ccc(cc1)C[Se](=O)O
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)N[C@@H](Cc1ccc(cc1)C[Se](=O)O)C(=O)OC
CACTVS 3.341COC(=O)[C@H](Cc1ccc(C[Se](O)=O)cc1)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)NC(Cc1ccc(cc1)C[Se](=O)O)C(=O)OC
CACTVS 3.341COC(=O)[CH](Cc1ccc(C[Se](O)=O)cc1)NC(=O)OC(C)(C)C
FormulaC16 H23 N O6 Se
Name(4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid
ChEMBL
DrugBankDB08783
ZINC
PDB chain3d9c 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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PDB3d9c Seleninate in place of phosphate: irreversible inhibition of protein tyrosine phosphatases.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y46 D48 C215 S216 A217 G220 R221 Q262
Binding residue
(residue number reindexed from 1)		Y45 D47 C214 S215 A216 G219 R220 Q261
Annotation score1
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:3d9c, PDBe:3d9c, PDBj:3d9c
PDBsum3d9c
PubMed18781746
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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