Structure of PDB 3pua Chain A Binding Site BS01

Receptor Information
>3pua Chain A (length=365) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPVQNGSQLFIKELRSRTFPSAEDVVARVPGSQLTLGYMEEHGFTEPILV
PKKDGLGLAVPAPTFYVSDVENYVGPERSVDVTDVTKQKDCKMKLKEFVD
YYYSTNRKRVLNVTNLEFSDTRMSSFVEPPDIVKKLSWVENYWPDDALLA
KPKVTKYCLICVKDSYTDFHIDSGGASAWYHVLKGEKTFYLIRPASANIS
LYERWRSASNHSEMFFADQVDKCYKCIVKQGQTLFIPSGWIYATLTPVDC
LAFAGHFLHSLSVEMQMRAYEVERRLKLGSLTQFPNFETACWYMGKHLLE
AFKGSHKSGKQLPPHLVQGAKILNGAFRSWTKKQALAEHEDELPEHFKPS
QLIKDLAKEIRLSEN
Ligand information
Ligand IDOGA
InChIInChI=1S/C4H5NO5/c6-2(7)1-5-3(8)4(9)10/h1H2,(H,5,8)(H,6,7)(H,9,10)
InChIKeyBIMZLRFONYSTPT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)CNC(=O)C(O)=O
ACDLabs 10.04O=C(O)C(=O)NCC(=O)O
OpenEye OEToolkits 1.5.0C(C(=O)O)NC(=O)C(=O)O
FormulaC4 H5 N O5
NameN-OXALYLGLYCINE
ChEMBLCHEMBL90852
DrugBank
ZINCZINC000001534133
PDB chain3pua Chain A Residue 454 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure 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]
PDB3pua Structural basis for human PHF2 Jumonji domain interaction with metal ions.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		H249 D251 Y259 K266 Y321 T323 H335
Binding residue
(residue number reindexed from 1)		H170 D172 Y180 K187 Y242 T244 H256
Annotation score2
Enzymatic activity
Enzyme Commision number 1.14.11.-
External links
PDB RCSB:3pua, PDBe:3pua, PDBj:3pua
PDBsum3pua
PubMed21167174
UniProtO75151|PHF2_HUMAN Lysine-specific demethylase PHF2 (Gene Name=PHF2)

[Back to BioLiP]