Structure of PDB 1q6t Chain A Binding Site BS02

Receptor Information
>1q6t Chain A (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 information
Ligand ID600
InChIInChI=1S/C43H42F2N4O7P2/c1-28(2)23-39(56-3)37-22-19-32-24-33(25-40(41(32)46-37)57(50,51)52)31-17-13-29(14-18-31)26-42(34-9-5-4-6-10-34,49-38-12-8-7-11-36(38)47-48-49)27-30-15-20-35(21-16-30)43(44,45)58(53,54)55/h4-22,24-25,28,39H,23,26-27H2,1-3H3,(H2,50,51,52)(H2,53,54,55)/t39-,42+/m0/s1
InChIKeyUSHZWXCUJLENMD-KWLHKINFSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)c1c7nc(ccc7cc(c1)c2ccc(cc2)CC(c3ccccc3)(n5nnc4ccccc45)Cc6ccc(cc6)C(F)(F)P(=O)(O)O)C(OC)CC(C)C
OpenEye OEToolkits 1.5.0CC(C)CC(c1ccc2cc(cc(c2n1)P(=O)(O)O)c3ccc(cc3)CC(Cc4ccc(cc4)C(F)(F)P(=O)(O)O)(c5ccccc5)n6c7ccccc7nn6)OC
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](c1ccc2cc(cc(c2n1)P(=O)(O)O)c3ccc(cc3)C[C@@](Cc4ccc(cc4)C(F)(F)P(=O)(O)O)(c5ccccc5)n6c7ccccc7nn6)OC
CACTVS 3.341CO[CH](CC(C)C)c1ccc2cc(cc(c2n1)[P](O)(O)=O)c3ccc(C[C](Cc4ccc(cc4)C(F)(F)[P](O)(O)=O)(n5nnc6ccccc56)c7ccccc7)cc3
CACTVS 3.341CO[C@@H](CC(C)C)c1ccc2cc(cc(c2n1)[P](O)(O)=O)c3ccc(C[C@](Cc4ccc(cc4)C(F)(F)[P](O)(O)=O)(n5nnc6ccccc56)c7ccccc7)cc3
FormulaC43 H42 F2 N4 O7 P2
Name6-[4-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL]-2-[(1S)-1-METHOXY-3-METHYLBUTYL]QUINOLIN-8-YLPHOSPHONIC ACID
ChEMBL
DrugBank
ZINCZINC000095608011
PDB chain1q6t 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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PDB1q6t 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=5nM
PDBbind-CN: -logKd/Ki=8.30,IC50=5nM
BindingDB: IC50=5340nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1q6t, PDBe:1q6t, PDBj:1q6t
PDBsum1q6t
PubMed14516196
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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