Structure of PDB 7vbt Chain B Binding Site BS01

Receptor Information
>7vbt Chain B (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VAKLRYMSRDDFRVLTAVEMGMKNHEIVPGSLIASIASHGGCNKVLRELV
KHKLIAWERTKTVQGYRLTNAGYDYLALKTLSSRQVVESVGNQMGVGKES
DIYIVANEEGQQFALKLHRLGHNVSWLYLSRLSAMKEFAYMKALYERKFP
VPKPIDYNRHAVVMELINGYPLCQIHHVEDPASVYDEAMELIVKLANHGL
IHGDFNEFNLILDESDHITMIDFPQMVSTSHPNAEWYFDRDVKCIKDFFM
KRFSYESELFPTFKDIRREDVEVSASGYTKEMQADD
Ligand information
Ligand ID5ZH
InChIInChI=1S/C26H22F3N7O2/c1-38-22-7-3-16(14-31-22)15-2-5-20-18(12-15)24-23(25(37)32-20)33-34-36(24)17-4-6-21(19(13-17)26(27,28)29)35-10-8-30-9-11-35/h2-7,12-14,30H,8-11H2,1H3,(H,32,37)
InChIKeyRGHLRMNPUGUZEY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cn1)c2ccc3c(c2)-c4c(nnn4c5ccc(c(c5)C(F)(F)F)N6CCNCC6)C(=O)N3
CACTVS 3.385COc1ccc(cn1)c2ccc3NC(=O)c4nnn(c5ccc(N6CCNCC6)c(c5)C(F)(F)F)c4c3c2
FormulaC26 H22 F3 N7 O2
Name8-(6-methoxypyridin-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-5H-[1,2,3]triazolo[4,5-c]quinolin-4-one
ChEMBLCHEMBL5172767
DrugBank
ZINC
PDB chain7vbt Chain B 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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PDB7vbt Discovery of 8-(6-Methoxypyridin-3-yl)-1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)-1,5-dihydro- 4H -[1,2,3]triazolo[4,5- c ]quinolin-4-one (CQ211) as a Highly Potent and Selective RIOK2 Inhibitor.
Resolution2.54001 Å
Binding residue
(original residue number in PDB)		M101 G102 I109 L190 I191 N192 G193 Y194 P195 Q198 I235 I245
Binding residue
(residue number reindexed from 1)		M94 G95 I102 L166 I167 N168 G169 Y170 P171 Q174 I211 I221
Annotation score1
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:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:7vbt, PDBe:7vbt, PDBj:7vbt
PDBsum7vbt
PubMed35584513
UniProtQ9BVS4|RIOK2_HUMAN Serine/threonine-protein kinase RIO2 (Gene Name=RIOK2)

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