Structure of PDB 4h71 Chain A Binding Site BS01

Receptor Information

>4h71 Chain A (length=222) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DCHLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDK
YGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPN
SLMKKITLLKYFRNYMSEHLLKAGANITPREDELARLPYLRTWFRTRSAI
ILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYG
CCKELASRLRYARTMVDKLLSS

Ligand information

Ligand ID

PXE

InChI

InChI=1S/C10H13NO2/c1-6(2)8-5-9(11-13)7(3)4-10(8)12/h4-6,13H,1-3H3/b11-9+

InChIKey

LFDOSYRMCCGDBT-PKNBQFBNSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	CC1=CC(=O)C(=CC1=NO)C(C)C
CACTVS 3.370	CC(C)C1=C\C(=N/O)C(=CC1=O)C
ACDLabs 12.01	O=C1C=C(\C(=N\O)C=C1C(C)C)C
CACTVS 3.370	CC(C)C1=CC(=NO)C(=CC1=O)C

Formula

C10 H13 N O2

Name

2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione 1-oxime;
(E)-4-(hydroxyimino)-2-isopropyl-5-methylcyclohexa-2,5-dienone

PDB chain

4h71 Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4h71 Thymoquinone Blocks pSer/pThr Recognition by Plk1 Polo-Box Domain As a Phosphate Mimic
Resolution	1.93 Å
Binding residue (original residue number in PDB)	S412 L491 K492 A493 H538 K540 R557
Binding residue (residue number reindexed from 1)	S42 L121 K122 A123 H167 K169 R186
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=4.45,IC50=35.57uM

Enzymatic activity

Enzyme Commision number

2.7.11.21: polo kinase.

External links

PDB	RCSB:4h71, PDBe:4h71, PDBj:4h71
PDBsum	4h71
PubMed	23135290
UniProt	P53350\|PLK1_HUMAN Serine/threonine-protein kinase PLK1 (Gene Name=PLK1)

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