Structure of PDB 6f7b Chain A Binding Site BS01

Receptor Information

>6f7b Chain A (length=343) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

APNFIVGNPWDDKLIFKLLSGLSKPVSSYPNTFEWQCKLPAIKPKTEFQL
GSKLVYVHHLLGEGAFAQVYEATQKNKQKFVLKVQKPANPWEFYIGTQLM
ERLKPSMQHMFMKFYSAHLFQNGSVLVGELYSYGTLLNAINLYKNTPEKV
MPQGLVISFAMRMLYMIEQVHDCEIIHGDIKPDNFILGNGFLEQDDEDDL
SAGLALIDLGQSIDMKLFPKGTIFTAKCETSGFQCVEMLSNKPWNYQIDY
FGVAATVYCMLFGTYMKVKNEECKPEGLFRRLPHLDMWNEFFHVMLNIPD
CHHLPSLDLLRQKLKKVFQQHYTNKIRALRNRLIVLLLECKRS

Ligand information

Ligand ID

CVQ

InChI

InChI=1S/C27H24F2N6O4/c1-37-23-13-30-8-7-21(23)32-26-24(38-2)14-31-27(33-26)25-17-5-3-4-6-22(17)35(34-25)15-18-19(28)11-16(12-20(18)29)39-10-9-36/h3-8,11-14,36H,9-10,15H2,1-2H3,(H,30,31,32,33)

InChIKey

QVOGVAVHOLLLAZ-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	COc1cnccc1Nc2c(cnc(n2)c3c4ccccc4n(n3)Cc5c(cc(cc5F)OCCO)F)OC
CACTVS 3.385	COc1cnccc1Nc2nc(ncc2OC)c3nn(Cc4c(F)cc(OCCO)cc4F)c5ccccc35

Formula

C27 H24 F2 N6 O4

Name

2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol

PDB chain

6f7b Chain A Residue 1101 [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	6f7b Inhibition of BUB1 Kinase by BAY 1816032 Sensitizes Tumor Cells toward Taxanes, ATR, and PARP InhibitorsIn VitroandIn Vivo.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	V801 V819 K821 E830 G834 F849 M850 F852 L864 Y869 I924 I945 D946 L947
Binding residue (residue number reindexed from 1)	V69 V81 K83 E92 G96 F111 M112 F114 L126 Y131 I186 I207 D208 L209
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=8.89,Kd=1.3nM

Enzymatic activity

Enzyme Commision number

2.7.11.1: non-specific serine/threonine protein kinase.

Gene Ontology

	Molecular Function
GO:0004672	protein kinase activity
GO:0005524	ATP binding

	Biological Process
GO:0006468	protein phosphorylation
GO:0007094	mitotic spindle assembly checkpoint signaling

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Molecular Function

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Biological Process

External links

PDB	RCSB:6f7b, PDBe:6f7b, PDBj:6f7b
PDBsum	6f7b
PubMed	30429199
UniProt	O43683\|BUB1_HUMAN Mitotic checkpoint serine/threonine-protein kinase BUB1 (Gene Name=BUB1)

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