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Receptor Information

>1q6p 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 ID

213

InChI

InChI=1S/C34H29F2N3O6P2/c35-34(36,47(43,44)45)29-19-15-25(16-20-29)23-33(28-8-2-1-3-9-28,39-32-12-5-4-11-31(32)37-38-39)22-24-13-17-26(18-14-24)27-7-6-10-30(21-27)46(40,41)42/h1-21H,22-23H2,(H2,40,41,42)(H2,43,44,45)/t33-/m1/s1

InChIKey

DIRCLNUEXQQLRT-MGBGTMOVSA-N

SMILES

Software	SMILES
CACTVS 3.341	O[P](O)(=O)c1cccc(c1)c2ccc(C[C@](Cc3ccc(cc3)C(F)(F)[P](O)(O)=O)(n4nnc5ccccc45)c6ccccc6)cc2
ACDLabs 10.04	O=P(O)(O)c1cccc(c1)c2ccc(cc2)CC(c3ccccc3)(n5nnc4ccccc45)Cc6ccc(cc6)C(F)(F)P(=O)(O)O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C(Cc2ccc(cc2)c3cccc(c3)P(=O)(O)O)(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)n5c6ccccc6nn5
OpenEye OEToolkits 1.5.0	c1ccc(cc1)[C@@](Cc2ccc(cc2)c3cccc(c3)P(=O)(O)O)(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)n5c6ccccc6nn5
CACTVS 3.341	O[P](O)(=O)c1cccc(c1)c2ccc(C[C](Cc3ccc(cc3)C(F)(F)[P](O)(O)=O)(n4nnc5ccccc45)c6ccccc6)cc2

Formula

C34 H29 F2 N3 O6 P2

Name

4'-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)-1,1'-BIPHENYL-3-YLPHOSPHONIC ACID

PDB chain

1q6p Chain B Residue 1301 [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	1q6p The Structural Basis for the Selectivity of Benzotriazole Inhibitors of Ptp1B
Resolution	2.3 Å
Binding residue (original residue number in PDB)	R1024 Y1046 R1047 D1048 L1119 F1182 C1215 S1216 A1217 I1219 G1220 R1221 R1254 M1258 Q1262
Binding residue (residue number reindexed from 1)	R28 Y50 R51 D52 L123 F186 C219 S220 A221 I223 G224 R225 R258 M262 Q266
Annotation score	1
Binding affinity	MOAD: ic50=3nM BindingDB: IC50=3nM

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:1q6p, PDBe:1q6p, PDBj:1q6p
PDBsum	1q6p
PubMed	14516196
UniProt	P18031\|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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Structure of PDB 1q6p Chain B Binding Site BS02