Structure of PDB 1nwe Chain A Binding Site BS01

Receptor Information
>1nwe 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]
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYCDVSP
FDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVWE
QKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKS
YYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRES
GSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLL
EMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHE
Ligand information
Ligand IDFG1
InChIInChI=1S/C18H23BrN4O7/c19-9-15(26)20-8-6-14(25)23-13(10-24)16(27)21-7-5-11-1-3-12(4-2-11)22-17(28)18(29)30/h1-4,13,24H,5-10H2,(H,20,26)(H,21,27)(H,22,28)(H,23,25)(H,29,30)/t13-/m0/s1
InChIKeyIYAWTDCWUJJPHZ-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1CCNC(=O)C(CO)NC(=O)CCNC(=O)CBr)NC(=O)C(=O)O
ACDLabs 10.04O=C(Nc1ccc(cc1)CCNC(=O)C(NC(=O)CCNC(=O)CBr)CO)C(=O)O
CACTVS 3.341OC[C@H](NC(=O)CCNC(=O)CBr)C(=O)NCCc1ccc(NC(=O)C(O)=O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CCNC(=O)[C@H](CO)NC(=O)CCNC(=O)CBr)NC(=O)C(=O)O
CACTVS 3.341OC[CH](NC(=O)CCNC(=O)CBr)C(=O)NCCc1ccc(NC(=O)C(O)=O)cc1
FormulaC18 H23 Br N4 O7
NameN-[4-(2-{2-[3-(2-BROMO-ACETYLAMINO)-PROPIONYLAMINO]-3-HYDROXY-PROPIONYLAMINO}-ETHYL)-PHENYL]-OXALAMIC ACID
ChEMBL
DrugBankDB02784
ZINCZINC000012502600
PDB chain1nwe Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1nwe Discovery of a New Phosphotyrosine Mimetic for PTP1B Using Breakaway Tethering
Resolution3.1 Å
Binding residue
(original residue number in PDB)		Y46 C47 D48 D181 F182 C215 A217 G220 R221 Q262
Binding residue
(residue number reindexed from 1)		Y45 C46 D47 D180 F181 C214 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:1nwe, PDBe:1nwe, PDBj:1nwe
PDBsum1nwe
PubMed12733877
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

[Back to BioLiP]