Structure of PDB 6u5l Chain A Binding Site BS01

Receptor Information
>6u5l Chain A (length=276) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGMENFILYEEIGRGSKTVVYKGRRKGTINFVAILCTDKCKRPEITNWVR
LTREIKHKNIVTFHEWYETSNHLWLVVELCTGGSLKTVIAQDENLPEDVV
REFGIDLISGLHHLHKLGILFCDISPRKILLEGPGTLKFSNFCLAKVEGE
NLEEFFALVAAEEASMKSRVKGSPVYTAPEVVRGADFSISSDLWSLGCLL
YEMFSGKPPFFSESISELTEKILCEDPLPPIPKDSSRPKASSDFINLLDG
LLQRDPQKRLTWTRLLQHSFWKKAFA
Ligand information
Ligand ID3RJ
InChIInChI=1S/C22H20N8/c1-2-7-16-15(6-1)21(27-20-11-18(29-30-20)13-4-3-5-13)28-22(26-16)25-14-8-9-17-19(10-14)24-12-23-17/h1-2,6-13H,3-5H2,(H,23,24)(H3,25,26,27,28,29,30)
InChIKeyDLCOOKRUECVLCI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(nc(n2)Nc3ccc4c(c3)[nH]cn4)Nc5cc([nH]n5)C6CCC6
CACTVS 3.385C1CC(C1)c2[nH]nc(Nc3nc(Nc4ccc5nc[nH]c5c4)nc6ccccc36)c2
ACDLabs 12.01n1c(nc4c(c1Nc2nnc(c2)C3CCC3)cccc4)Nc6ccc5ncnc5c6
FormulaC22 H20 N8
NameN~2~-(1H-benzimidazol-6-yl)-N~4~-(5-cyclobutyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
ChEMBLCHEMBL3605055
DrugBank
ZINCZINC000222072661
PDB chain6u5l Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6u5l High-Resolution Structure and Inhibition of the Schizophrenia-Linked Pseudokinase ULK4.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		I10 R12 V18 A31 L33 W46 V75 C78 G81 L128
Binding residue
(residue number reindexed from 1)		I12 R14 V20 A33 L35 W48 V77 C80 G83 L130
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D121 S123 K126 N139 S174 S182
Catalytic site (residue number reindexed from 1) D123 S125 K128 N141 S165 S173
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6u5l, PDBe:6u5l, PDBj:6u5l
PDBsum6u5l
PubMed31841327
UniProtQ96C45|ULK4_HUMAN Serine/threonine-protein kinase ULK4 (Gene Name=ULK4)

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