Structure of PDB 1g7f Chain A Binding Site BS01

Receptor Information
>1g7f 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 IDINZ
InChIInChI=1S/C27H33N3O9/c1-2-3-7-14-28-23(31)20(15-18-10-12-19(13-11-18)39-22(25(34)35)26(36)37)29-27(38)30-21(24(32)33)16-17-8-5-4-6-9-17/h4-6,8-13,20-22H,2-3,7,14-16H2,1H3,(H,28,31)(H,32,33)(H,34,35)(H,36,37)(H2,29,30,38)/t20-,21-/m0/s1
InChIKeyBKONADSQADEJJP-SFTDATJTSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCCNC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)N[C@@H](Cc2ccccc2)C(O)=O
OpenEye OEToolkits 1.5.0CCCCCNC(=O)C(Cc1ccc(cc1)OC(C(=O)O)C(=O)O)NC(=O)NC(Cc2ccccc2)C(=O)O
ACDLabs 10.04O=C(O)C(NC(=O)NC(C(=O)NCCCCC)Cc1ccc(OC(C(=O)O)C(=O)O)cc1)Cc2ccccc2
OpenEye OEToolkits 1.5.0CCCCCNC(=O)[C@H](Cc1ccc(cc1)OC(C(=O)O)C(=O)O)NC(=O)N[C@@H](Cc2ccccc2)C(=O)O
CACTVS 3.341CCCCCNC(=O)[CH](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)N[CH](Cc2ccccc2)C(O)=O
FormulaC27 H33 N3 O9
Name2-{4-[(2S)-2-[({[(1S)-1-CARBOXY-2-PHENYLETHYL]AMINO}CARBONYL)AMINO]-3-OXO-3-(PENTYLAMINO)PROPYL]PHENOXY}MALONIC ACID
ChEMBL
DrugBankDB02436
ZINCZINC000003874712
PDB chain1g7f Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1g7f Small molecule peptidomimetics containing a novel phosphotyrosine bioisostere inhibit protein tyrosine phosphatase 1B and augment insulin action.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y46 R47 D48 S216 A217 I219 G220 R221 Q262 Q266
Binding residue
(residue number reindexed from 1)		Y45 R46 D47 S215 A216 I218 G219 R220 Q261 Q265
Annotation score1
Binding affinityMOAD: Ki=3.4uM
PDBbind-CN: -logKd/Ki=5.47,Ki=3.4uM
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:1g7f, PDBe:1g7f, PDBj:1g7f
PDBsum1g7f
PubMed11341829
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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