Structure of PDB 2f6y Chain A Binding Site BS01

Receptor Information
>2f6y 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
EMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED
Ligand information
Ligand IDENT
InChIInChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m1/s1
InChIKeyPPSSYXOFPICMQD-CYBMUJFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)N1Cc2cc(ccc2CC1C(=O)NC)NS(=O)(=O)O
CACTVS 3.341CNC(=O)[CH]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)OC(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)OC(=O)N1Cc2cc(ccc2C[C@@H]1C(=O)NC)NS(=O)(=O)O
CACTVS 3.341CNC(=O)[C@H]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)OC(C)(C)C
ACDLabs 10.04O=S(=O)(O)Nc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C(C(=O)NC)C2
FormulaC16 H23 N3 O6 S
Name3(R)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
ChEMBL
DrugBankDB07719
ZINCZINC000014952656
PDB chain2f6y Chain A Residue 608 [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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PDB2f6y 1,2,3,4-Tetrahydroisoquinolinyl sulfamic acids as phosphatase PTP1B inhibitors
Resolution2.15 Å
Binding residue
(original residue number in PDB)		Y46 D181 F182 C215 S216 A217 I219 G220 R221
Binding residue
(residue number reindexed from 1)		Y45 D180 F181 C214 S215 A216 I218 G219 R220
Annotation score1
Binding affinityMOAD: ic50=134.8uM
PDBbind-CN: -logKd/Ki=3.87,IC50=134.8uM
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:2f6y, PDBe:2f6y, PDBj:2f6y
PDBsum2f6y
PubMed16386905
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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