Structure of PDB 1q6p Chain A Binding Site BS02

Receptor Information
>1q6p Chain A (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 ID213
InChIInChI=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
InChIKeyDIRCLNUEXQQLRT-MGBGTMOVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[P](O)(=O)c1cccc(c1)c2ccc(C[C@](Cc3ccc(cc3)C(F)(F)[P](O)(O)=O)(n4nnc5ccccc45)c6ccccc6)cc2
ACDLabs 10.04O=P(O)(O)c1cccc(c1)c2ccc(cc2)CC(c3ccccc3)(n5nnc4ccccc45)Cc6ccc(cc6)C(F)(F)P(=O)(O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(Cc2ccc(cc2)c3cccc(c3)P(=O)(O)O)(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)n5c6ccccc6nn5
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@@](Cc2ccc(cc2)c3cccc(c3)P(=O)(O)O)(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)n5c6ccccc6nn5
CACTVS 3.341O[P](O)(=O)c1cccc(c1)c2ccc(C[C](Cc3ccc(cc3)C(F)(F)[P](O)(O)=O)(n4nnc5ccccc45)c6ccccc6)cc2
FormulaC34 H29 F2 N3 O6 P2
Name4'-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)-1,1'-BIPHENYL-3-YLPHOSPHONIC ACID
ChEMBL
DrugBank
ZINCZINC000024788060
PDB chain1q6p 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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PDB1q6p The Structural Basis for the Selectivity of Benzotriazole Inhibitors of Ptp1B
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D522 H525 E526
Binding residue
(residue number reindexed from 1)		D26 H29 E30
Annotation score1
Binding affinityMOAD: ic50=3nM
PDBbind-CN: -logKd/Ki=8.52,IC50=3nM
BindingDB: IC50=3nM
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
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Biological Process
External links
PDB RCSB:1q6p, PDBe:1q6p, PDBj:1q6p
PDBsum1q6p
PubMed14516196
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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