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Receptor Information

>1q6n Chain B (length=289) 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
KKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDS

Ligand ID

P90

InChI

InChI=1S/C31H25F2N4O3PS/c32-31(33,41(38,39)40)24-18-16-23(17-19-24)21-30(20-8-11-22-9-2-1-3-10-22,29-34-26-13-5-7-15-28(26)42-29)37-27-14-6-4-12-25(27)35-36-37/h1-19H,20-21H2,(H2,38,39,40)/b11-8+/t30-/m1/s1

InChIKey

GBLDYRVJENYQNH-AGLOJYHOSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)\C=C\C[C@@](Cc2ccc(cc2)C(F)(F)P(=O)(O)O)(c3nc4ccccc4s3)n5c6ccccc6nn5
ACDLabs 10.04	FC(F)(c1ccc(cc1)CC(c2nc3ccccc3s2)(n5nnc4ccccc45)C\C=C\c6ccccc6)P(=O)(O)O
CACTVS 3.341	O[P](O)(=O)C(F)(F)c1ccc(C[C@@](C\C=C\c2ccccc2)(n3nnc4ccccc34)c5sc6ccccc6n5)cc1
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C=CCC(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)(c3nc4ccccc4s3)n5c6ccccc6nn5
CACTVS 3.341	O[P](O)(=O)C(F)(F)c1ccc(C[C](CC=Cc2ccccc2)(n3nnc4ccccc34)c5sc6ccccc6n5)cc1

Formula

C31 H25 F2 N4 O3 P S

Name

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

PDB chain

1q6n Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1q6n The Structural Basis for the Selectivity of Benzotriazole Inhibitors of Ptp1B
Resolution	2.1 Å
Binding residue (original residue number in PDB)	D1022 H1025 E1026
Binding residue (residue number reindexed from 1)	D26 H29 E30
Annotation score	1
Binding affinity	MOAD: ic50=0.023uM

Catalytic site (original residue number in PDB)	D1181 C1215 R1221 S1222 Q1262
Catalytic site (residue number reindexed from 1)	D185 C219 R225 S226 Q266
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:1q6n, PDBe:1q6n, PDBj:1q6n
PDBsum	1q6n
PubMed	14516196
UniProt	P18031\|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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Structure of PDB 1q6n Chain B Binding Site BS01