Structure of PDB 2nt7 Chain A Binding Site BS01

Receptor Information
>2nt7 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
QKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKS
YYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRES
GSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLL
DMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED
Ligand information
Ligand ID902
InChIInChI=1S/C25H25BrN6O5S2/c26-21-22(37-14-20(33)34)24(25-28-30-31-29-25)38-23(21)17-7-4-8-19(13-17)27-18-9-11-32(12-10-18)39(35,36)15-16-5-2-1-3-6-16/h1-8,13,18,27H,9-12,14-15H2,(H,33,34)(H,28,29,30,31)
InChIKeyXUNHAAXAXQCMHA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CS(=O)(=O)N2CCC(CC2)Nc3cccc(c3)c4c(c(c(s4)c5n[nH]nn5)OCC(=O)O)Br
ACDLabs 10.04O=S(=O)(N4CCC(Nc1cccc(c1)c2sc(c(OCC(=O)O)c2Br)c3nnnn3)CC4)Cc5ccccc5
CACTVS 3.341OC(=O)COc1c(Br)c(sc1c2n[nH]nn2)c3cccc(NC4CCN(CC4)[S](=O)(=O)Cc5ccccc5)c3
FormulaC25 H25 Br N6 O5 S2
Name{[5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4-BROMO-2-(2H-TETRAZOL-5-YL)-3-THIENYL]OXY}ACETIC ACID
ChEMBLCHEMBL241070
DrugBank
ZINCZINC000024926382
PDB chain2nt7 Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2nt7 Probing acid replacements of thiophene PTP1B inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R24 A27 S28 D29 Y46 V49 K120 D181 F182 S216 A217 I219 G220 R221 G259 Q262
Binding residue
(residue number reindexed from 1)		R23 A26 S27 D28 Y45 V48 K119 D180 F181 S215 A216 I218 G219 R220 G258 Q261
Annotation score1
Binding affinityMOAD: Ki=0.3uM
PDBbind-CN: -logKd/Ki=6.52,Ki=0.30uM
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:2nt7, PDBe:2nt7, PDBj:2nt7
PDBsum2nt7
PubMed17336064
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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