Structure of PDB 1jf7 Chain B Binding Site BS01

Receptor Information
>1jf7 Chain B (length=281) 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
EMRKFRMGLIQTADQLRFSYLAVIEGAKFIM
Ligand information
Ligand IDTBH
InChIInChI=1S/C31H47N3O9/c1-5-6-10-15-32-27(37)23(18-21-13-14-25(42-19-26(35)36)22(16-21)29(39)40)33-28(38)24(17-20-11-8-7-9-12-20)34-30(41)43-31(2,3)4/h7-9,11-14,16,23-24,27-28,30,32-34,37-38,41H,5-6,10,15,17-19H2,1-4H3,(H,35,36)(H,39,40)/t23-,24-,27+,28-,30-/m0/s1
InChIKeyWVFJFYADATXBBE-JIFQQKSFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCN[CH](O)[CH](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)N[CH](O)[CH](Cc2ccccc2)N[CH](O)OC(C)(C)C
OpenEye OEToolkits 1.5.0CCCCCNC(C(Cc1ccc(c(c1)C(=O)O)OCC(=O)O)NC(C(Cc2ccccc2)NC(O)OC(C)(C)C)O)O
OpenEye OEToolkits 1.5.0CCCCCN[C@@H]([C@H](Cc1ccc(c(c1)C(=O)O)OCC(=O)O)N[C@H]([C@H](Cc2ccccc2)N[C@@H](O)OC(C)(C)C)O)O
CACTVS 3.341CCCCCN[C@H](O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)N[C@@H](O)[C@H](Cc2ccccc2)N[C@@H](O)OC(C)(C)C
ACDLabs 10.04O=C(O)c1cc(ccc1OCC(=O)O)CC(NC(O)C(NC(O)OC(C)(C)C)Cc2ccccc2)C(O)NCCCCC
FormulaC31 H47 N3 O9
Name5-(2-{2-[(TERT-BUTOXY-HYDROXY-METHYL)-AMINO]-1-HYDROXY-3-PHENYL-PROPYLAMINO}-3-HYDROXY-3-PENTYLAMINO-PROPYL)-2-CARBOXYMETHOXY-BENZOIC ACID;
PNU177836
ChEMBL
DrugBankDB02977
ZINCZINC000038372366
PDB chain1jf7 Chain B Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jf7 Synthesis and biological activity of a novel class of small molecular weight peptidomimetic competitive inhibitors of protein tyrosine phosphatase 1B.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R24 Y46 R47 D48 K120 F182 A217 I219 G220 R221 Q262
Binding residue
(residue number reindexed from 1)		R23 Y45 R46 D47 K119 F181 A216 I218 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:1jf7, PDBe:1jf7, PDBj:1jf7
PDBsum1jf7
PubMed11806712
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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