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Receptor Information

>2fjm Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KLEFMEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRY
RDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFW
EMVWEQKSRGVVMLNRVMEKCAQYWPQKEEKEMIFEDTNLKLTLISEDIK
SYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRE
SGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVL
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDS

Ligand ID

073

InChI

InChI=1S/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b10-7+/t31-/m1/s1

InChIKey

GWWTUJWRRCTCSI-AOCUTKQBSA-N

SMILES

Software	SMILES
ACDLabs 10.04	FC(F)(c1ccc(cc1)CC(c2ccc(C(=O)OC)cc2)(n4nnc3ccccc34)C\C=C\c5ccccc5)P(=O)(O)O
CACTVS 3.341	COC(=O)c1ccc(cc1)[C](CC=Cc2ccccc2)(Cc3ccc(cc3)C(F)(F)[P](O)(O)=O)n4nnc5ccccc45
OpenEye OEToolkits 1.5.0	COC(=O)c1ccc(cc1)C(CC=Cc2ccccc2)(Cc3ccc(cc3)C(F)(F)P(=O)(O)O)n4c5ccccc5nn4
OpenEye OEToolkits 1.5.0	COC(=O)c1ccc(cc1)[C@@](C\C=C\c2ccccc2)(Cc3ccc(cc3)C(F)(F)P(=O)(O)O)n4c5ccccc5nn4
CACTVS 3.341	COC(=O)c1ccc(cc1)[C@@](C\C=C\c2ccccc2)(Cc3ccc(cc3)C(F)(F)[P](O)(O)=O)n4nnc5ccccc45

Formula

C32 H28 F2 N3 O5 P

Name

(4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOXYCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO)METHYLPHOSPHONIC ACID

PDB chain

2fjm Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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PDB	2fjm Conformation-assisted inhibition of protein-tyrosine phosphatase-1B elicits inhibitor selectivity over T-cell protein-tyrosine phosphatase.
Resolution	2.1 Å
Binding residue (original residue number in PDB)	Y546 R547 D548 V549 F682 C715 S716 A717 I719 G720 R721 M758 Q762
Binding residue (residue number reindexed from 1)	Y50 R51 D52 V53 F182 C215 S216 A217 I219 G220 R221 M258 Q262
Annotation score	1
Binding affinity	MOAD: ic50=142nM PDBbind-CN: -logKd/Ki=6.85,IC50=142nM BindingDB: IC50=39nM

Catalytic site (original residue number in PDB)	D681 C715 R721 S722 Q762
Catalytic site (residue number reindexed from 1)	D181 C215 R221 S222 Q262
Enzyme Commision number	3.1.3.48: protein-tyrosine-phosphatase.

	Molecular Function
GO:0004725	protein tyrosine phosphatase activity

	Biological Process
GO:0006470	protein dephosphorylation
GO:0016311	dephosphorylation

PDB	RCSB:2fjm, PDBe:2fjm, PDBj:2fjm
PDBsum	2fjm
PubMed	16407290
UniProt	P18031\|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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Structure of PDB 2fjm Chain A Binding Site BS01