Structure of PDB 1q6t Chain A Binding Site BS01
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 ID
600
InChI
InChI=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
InChIKey
USHZWXCUJLENMD-KWLHKINFSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=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 1.5.0
CC(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 1.5.0
CC(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 3.341
CO[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 3.341
CO[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
Formula
C43 H42 F2 N4 O7 P2
Name
6-[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
ZINC
ZINC000095608011
PDB chain
1q6t Chain A Residue 801 [
Download ligand structure
] [
Download structure with residue number starting from 1
] [
View ligand structure
]
Receptor-Ligand Complex Structure
Global view
Local view
Structure summary
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
PDB
1q6t
The Structural Basis for the Selectivity of Benzotriazole Inhibitors of Ptp1B
Resolution
2.3 Å
Binding residue
(original residue number in PDB)
R524 S528 D529 Y546 R547 D548 F552 F682 C715 S716 A717 I719 G720 R721 M758 Q762
Binding residue
(residue number reindexed from 1)
R28 S32 D33 Y50 R51 D52 F56 F186 C219 S220 A221 I223 G224 R225 M262 Q266
Annotation score
1
Binding affinity
MOAD
: 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
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:1q6t
,
PDBe:1q6t
,
PDBj:1q6t
PDBsum
1q6t
PubMed
14516196
UniProt
P18031
|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)
[
Back to BioLiP
]