Structure of PDB 1nwl Chain A Binding Site BS01

Receptor Information
>1nwl Chain A (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYCDVS
PFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVW
EQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIK
SYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRE
SGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVL
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMG
Ligand information
Ligand ID964
InChIInChI=1S/C19H27N5O5S2/c1-12(25)20-8-10-30-31-11-9-23-17(26)13-2-4-14(5-3-13)24-18(27)15-16(19(28)29)22-7-6-21-15/h6-7,13-14H,2-5,8-11H2,1H3,(H,20,25)(H,23,26)(H,24,27)(H,28,29)/t13-,14+
InChIKeyOMSKFAYIWROESZ-OKILXGFUSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(c1nccnc1C(=O)O)NC2CCC(C(=O)NCCSSCCNC(=O)C)CC2
OpenEye OEToolkits 1.5.0CC(=O)NCCSSCCNC(=O)C1CCC(CC1)NC(=O)c2c(nccn2)C(=O)O
CACTVS 3.341CC(=O)NCCSSCCNC(=O)[C@H]1CC[C@H](CC1)NC(=O)c2nccnc2C(O)=O
CACTVS 3.341CC(=O)NCCSSCCNC(=O)[CH]1CC[CH](CC1)NC(=O)c2nccnc2C(O)=O
FormulaC19 H27 N5 O5 S2
Name3-(4-{2-[2-(2-BROMO-ACETYLAMINO)-ETHYLDISULFANYL]-ETHYLCARBAMOYL}-CYCLOHEXYLCARBAMOYL)-PYRAZINE-2-CARBOXYLIC ACID;
SP7343-SP7964
ChEMBL
DrugBank
ZINCZINC000100032366
PDB chain1nwl Chain A Residue 501 [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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PDB1nwl Discovery of a New Phosphotyrosine Mimetic for PTP1B Using Breakaway Tethering
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y46 C47 A217 I219 G220 R221 Q262 Q266
Binding residue
(residue number reindexed from 1)		Y46 C47 A217 I219 G220 R221 Q262 Q266
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.39,Ki=4.1mM
Enzymatic activity
Catalytic site (original residue number in PDB) D181 C215 R221 S222 Q262
Catalytic site (residue number reindexed from 1) D181 C215 R221 S222 Q262
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:1nwl, PDBe:1nwl, PDBj:1nwl
PDBsum1nwl
PubMed12733877
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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