Structure of PDB 5nn2 Chain A Binding Site BS01

Receptor Information
>5nn2 Chain A (length=218) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EFDCHLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYS
DKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSH
PNSLMKKITLLKYFRNYMSEHLLKAGANITRLPYLRTWFRTRSAIILHLS
NGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKEL
ASRLRYARTMVDKLLSSR
Ligand information
Ligand IDZ24
InChIInChI=1S/C11H11F2NO3/c12-7-1-2-9(8(13)4-7)14-5-6(11(16)17)3-10(14)15/h1-2,4,6,10,15H,3,5H2,(H,16,17)/t6-,10-/m1/s1
InChIKeyHKKAZODAIOIPGM-LHLIQPBNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[C@@H]1C[C@H](CN1c2ccc(F)cc2F)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(c(cc1F)F)N2C[C@@H](C[C@H]2O)C(=O)O
OpenEye OEToolkits 2.0.6c1cc(c(cc1F)F)N2CC(CC2O)C(=O)O
CACTVS 3.385O[CH]1C[CH](CN1c2ccc(F)cc2F)C(O)=O
FormulaC11 H11 F2 N O3
Name(3~{R},5~{R})-1-[2,4-bis(fluoranyl)phenyl]-5-oxidanyl-pyrrolidine-3-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain5nn2 Chain A Residue 601 [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]
PDB5nn2 A cryptic hydrophobic pocket in the polo-box domain of the polo-like kinase PLK1 regulates substrate recognition and mitotic chromosome segregation.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		Y417 Y421 Y481
Binding residue
(residue number reindexed from 1)		Y49 Y53 Y113
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.21: polo kinase.
External links
PDB RCSB:5nn2, PDBe:5nn2, PDBj:5nn2
PDBsum5nn2
PubMed
UniProtP53350|PLK1_HUMAN Serine/threonine-protein kinase PLK1 (Gene Name=PLK1)

[Back to BioLiP]