Structure of PDB 1lqf Chain B Binding Site BS01

Receptor Information
>1lqf Chain B (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLEFMEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRY
RDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFW
EMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLIS
EDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLF
KVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDI
KKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMG
Ligand information
Ligand IDBGD
InChIInChI=1S/C32H34F4N4O12P2/c33-31(34,53(47,48)49)21-10-6-18(7-11-21)16-24(27(37)43)39-30(46)25(17-19-8-12-22(13-9-19)32(35,36)54(50,51)52)40-29(45)23(14-15-26(41)42)38-28(44)20-4-2-1-3-5-20/h1-13,23-25H,14-17H2,(H2,37,43)(H,38,44)(H,39,46)(H,40,45)(H,41,42)(H2,47,48,49)(H2,50,51,52)/t23-,24-,25-/m0/s1
InChIKeyUJIWNECQGQOIKP-SDHOMARFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](Cc3ccc(cc3)C(F)(F)P(=O)(O)O)C(=O)N
ACDLabs 10.04FC(F)(c1ccc(cc1)CC(C(=O)N)NC(=O)C(NC(=O)C(NC(=O)c2ccccc2)CCC(=O)O)Cc3ccc(cc3)C(F)(F)P(=O)(O)O)P(=O)(O)O
CACTVS 3.341NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)NC(=O)[C@H](Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)NC(CCC(=O)O)C(=O)NC(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)NC(Cc3ccc(cc3)C(F)(F)P(=O)(O)O)C(=O)N
CACTVS 3.341NC(=O)[CH](Cc1ccc(cc1)C(F)(F)[P](O)(O)=O)NC(=O)[CH](Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)NC(=O)[CH](CCC(O)=O)NC(=O)c3ccccc3
FormulaC32 H34 F4 N4 O12 P2
NameN-BENZOYL-L-GLUTAMYL-[4-PHOSPHONO(DIFLUOROMETHYL)]-L-PHENYLALANINE-[4-PHOSPHONO(DIFLUORO-METHYL)]-L-PHENYLALANINEAMIDE;
4-BENZOYLAMINO-4-{1-{1-CARBAMOYL-2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ETHYLCARBAMOYL}-2-[4-(DIFLUORO-PHOSPHONO-METHYL)-PHENYL]-ETHYLCARBAMOYL}-BUTYRIC ACID
ChEMBL
DrugBankDB03483
ZINCZINC000098208699
PDB chain1lqf Chain B Residue 803 [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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PDB1lqf The structure of PTP-1B in complex with a peptide inhibitor reveals an alternative binding mode for bisphosphonates.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R545 Y546 R547 D548 S618 L619 F682 C715 S716 A717 I719 G720 R721
Binding residue
(residue number reindexed from 1)		R49 Y50 R51 D52 S122 L123 F186 C219 S220 A221 I223 G224 R225
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D681 C715 R721 S722 Q762
Catalytic site (residue number reindexed from 1) D185 C219 R225 S226 Q266
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:1lqf, PDBe:1lqf, PDBj:1lqf
PDBsum1lqf
PubMed12119018
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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