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Receptor Information

>4i8n Chain A (length=298) 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
EMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDL

Ligand ID

1CG

InChI

InChI=1S/C23H18FN3O6S/c24-15-7-11-17(12-8-15)27-34(31,32)20(22-26-18-3-1-2-4-19(18)33-22)13-14-5-9-16(10-6-14)25-21(28)23(29)30/h1-12,20,27H,13H2,(H,25,28)(H,29,30)/t20-/m0/s1

InChIKey

ZSINWSQBKYZRCH-FQEVSTJZSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C(O)C(=O)Nc1ccc(cc1)CC(c2nc3ccccc3o2)S(=O)(=O)Nc4ccc(F)cc4
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)nc(o2)[C@H](Cc3ccc(cc3)NC(=O)C(=O)O)S(=O)(=O)Nc4ccc(cc4)F
CACTVS 3.370	OC(=O)C(=O)Nc1ccc(C[C@@H](c2oc3ccccc3n2)[S](=O)(=O)Nc4ccc(F)cc4)cc1
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)nc(o2)C(Cc3ccc(cc3)NC(=O)C(=O)O)S(=O)(=O)Nc4ccc(cc4)F
CACTVS 3.370	OC(=O)C(=O)Nc1ccc(C[CH](c2oc3ccccc3n2)[S](=O)(=O)Nc4ccc(F)cc4)cc1

Formula

C23 H18 F N3 O6 S

Name

[(4-{(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl}phenyl)amino](oxo)acetic acid

PDB chain

4i8n Chain A Residue 401 [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	4i8n X-Ray Structure of PTP1B in Complex with a New PTP1B Inhibitor.
Resolution	2.5 Å
Binding residue (original residue number in PDB)	D48 D181 F182 C215 S216 A217 I219 G220 R221 M258 Q262
Binding residue (residue number reindexed from 1)	D47 D180 F181 C214 S215 A216 I218 G219 R220 M257 Q261
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=4.46,Ki=35uM

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.

	Molecular Function
GO:0004725	protein tyrosine phosphatase activity

	Biological Process
GO:0006470	protein dephosphorylation
GO:0016311	dephosphorylation

PDB	RCSB:4i8n, PDBe:4i8n, PDBj:4i8n
PDBsum	4i8n
PubMed	23964742
UniProt	P18031\|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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Structure of PDB 4i8n Chain A Binding Site BS01