Structure of PDB 5qg4 Chain A Binding Site BS01

Receptor Information
>5qg4 Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVS
PFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVW
EQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIK
SYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRE
SGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVL
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGD
Ligand information
Ligand IDJPD
InChIInChI=1S/C12H21NO4/c1-3-9(14)10-12(16)6-4-8(5-7-12)13(10)11(15)17-2/h8-10,14,16H,3-7H2,1-2H3/t8-,9-,10-,12-/m0/s1
InChIKeyVZRPKINLZWKPDQ-GMOBBJLQSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C21(C(C(CC)O)N(C(OC)=O)C(CC1)CC2)O
CACTVS 3.385CC[CH](O)[CH]1N(C2CCC1(O)CC2)C(=O)OC
CACTVS 3.385CC[C@H](O)[C@@H]1N(C2CCC1(O)CC2)C(=O)OC
OpenEye OEToolkits 2.0.6CC[C@@H]([C@H]1C2(CCC(N1C(=O)OC)CC2)O)O
OpenEye OEToolkits 2.0.6CCC(C1C2(CCC(N1C(=O)OC)CC2)O)O
FormulaC12 H21 N O4
Namemethyl (1S,3S,4R)-4-hydroxy-3-[(1S)-1-hydroxypropyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain5qg4 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5qg4 An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.788 Å
Binding residue
(original residue number in PDB)		D148 Q157
Binding residue
(residue number reindexed from 1)		D148 Q157
Annotation score1
Enzymatic activity
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:5qg4, PDBe:5qg4, PDBj:5qg4
PDBsum5qg4
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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