Structure of PDB 5ci7 Chain A Binding Site BS01

Receptor Information
>5ci7 Chain A (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PGRGGTETVGKFEFSRKDLIGHGAFAVVFKGRHRAAHDLEVAVKCINKKN
LAKSQTLLGKEIKILKELKHENIVALYDFQEMANSVYLVMEYCNGGDLAD
YLHAMRTLSEDTIRLFLQQIAGAMRLLHSKGIIHRDLKPQNILLSNPAGR
RANPNSIRVKIADFGFARYLQSNMMAATLCGSPMYMAPEVIMSQHYDGKA
DLWSIGTIVYQCLTGKAPFQASSPQDLRLFYEKNKTLVPTIPRETSAPLR
QLLLALLQRNHKDRMDFDEFFHHPFLD
Ligand information
Ligand ID51W
InChIInChI=1S/C18H24IN7O/c19-15-12-22-17(25-16(15)21-8-4-7-20)23-13-5-3-6-14(11-13)24-18(27)26-9-1-2-10-26/h3,5-6,11-12H,1-2,4,7-10,20H2,(H,24,27)(H2,21,22,23,25)
InChIKeyZYLHCSSOEGIFAO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I
ACDLabs 12.01N(c1ncc(c(NCCCN)n1)I)c3cc(NC(N2CCCC2)=O)ccc3
OpenEye OEToolkits 1.9.2c1cc(cc(c1)NC(=O)N2CCCC2)Nc3ncc(c(n3)NCCCN)I
FormulaC18 H24 I N7 O
NameN-[3-({4-[(3-aminopropyl)amino]-5-iodopyrimidin-2-yl}amino)phenyl]pyrrolidine-1-carboxamide
ChEMBLCHEMBL3605056
DrugBank
ZINCZINC000263621370
PDB chain5ci7 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5ci7 Discovery and structure of a new inhibitor scaffold of the autophagy initiating kinase ULK1.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		I22 A44 M92 Y94 C95 G98 L145
Binding residue
(residue number reindexed from 1)		I20 A42 M90 Y92 C93 G96 L143
Annotation score1
Binding affinityMOAD: ic50=120nM
PDBbind-CN: -logKd/Ki=6.92,IC50=120nM
BindingDB: IC50=120nM
Enzymatic activity
Catalytic site (original residue number in PDB) D138 K140 Q142 N143 D165 S184
Catalytic site (residue number reindexed from 1) D136 K138 Q140 N141 D163 S182
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:5ci7, PDBe:5ci7, PDBj:5ci7
PDBsum5ci7
PubMed26275681
UniProtO75385|ULK1_HUMAN Serine/threonine-protein kinase ULK1 (Gene Name=ULK1)

[Back to BioLiP]