Structure of PDB 1kav Chain A Binding Site BS01

Receptor Information
>1kav 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 IDFEP
InChIInChI=1S/C18H20F4O6P2/c19-17(20,29(23,24)25)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(21,22)30(26,27)28/h5-12H,1-4H2,(H2,23,24,25)(H2,26,27,28)
InChIKeySRHSAABKYJDBDV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04FC(F)(c1ccc(cc1)CCCCc2ccc(cc2)C(F)(F)P(=O)(O)O)P(=O)(O)O
CACTVS 3.341O[P](O)(=O)C(F)(F)c1ccc(CCCCc2ccc(cc2)C(F)(F)[P](O)(O)=O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CCCCc2ccc(cc2)C(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O
FormulaC18 H20 F4 O6 P2
Name[(4-{4-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-BUTYL}-PHENYL)-DIFLUORO-METHYL]-PHOSPHONIC ACID
ChEMBLCHEMBL1161222
DrugBankDB04204
ZINCZINC000002043451
PDB chain1kav Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1kav Structure of protein tyrosine phosphatase 1B in complex with inhibitors bearing two phosphotyrosine mimetics.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		Y46 R47 F182 C215 S216 A217 I219 G220 R221 Q262
Binding residue
(residue number reindexed from 1)		Y45 R46 F181 C214 S215 A216 I218 G219 R220 Q261
Annotation score1
Binding affinityMOAD: Ki=1.5uM
PDBbind-CN: -logKd/Ki=5.82,Ki=1.5uM
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:1kav, PDBe:1kav, PDBj:1kav
PDBsum1kav
PubMed11741477
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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