Structure of PDB 4wnp Chain C Binding Site BS01

Receptor Information
>4wnp Chain C (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TETVGKFEFSRKDLIGHGAFAVVFKGRHRAAHDLEVAVKCINKKNLAKSQ
TLLGKEIKILKELKHENIVALYDFQEMANSVYLVMEYCNGGDLADYLHAM
RTLSEDTIRLFLQQIAGAMRLLHSKGIIHRDLKPQNILLSNPAGRRANPN
SIRVKIADFGFARYLQSNMMAATLCGSPMYMAPEVIMSQHYDGKADLWSI
GTIVYQCLTGKAPFQASSPQDLRLFYEKNKTLVPTIPRETSAPLRQLLLA
LLQRNHKDRMDFDEFFHHPFLD
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 chain4wnp Chain C 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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PDB4wnp Structure of the Human Autophagy Initiating Kinase ULK1 in Complex with Potent Inhibitors.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		I22 A44 E93 Y94 C95 G98 Q142 N143 L145
Binding residue
(residue number reindexed from 1)		I15 A37 E86 Y87 C88 G91 Q135 N136 L138
Annotation score1
Binding affinityMOAD: ic50=8nM
Enzymatic activity
Catalytic site (original residue number in PDB) D138 K140 Q142 N143 D165 S184
Catalytic site (residue number reindexed from 1) D131 K133 Q135 N136 D158 S177
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
GO:0010506 regulation of autophagy

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4wnp, PDBe:4wnp, PDBj:4wnp
PDBsum4wnp
PubMed25551253
UniProtO75385|ULK1_HUMAN Serine/threonine-protein kinase ULK1 (Gene Name=ULK1)

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