Structure of PDB 6fdz Chain U Binding Site BS01

Receptor Information
>6fdz Chain U (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPRLDGFILTERLGSGTYATVYKAYAKKDTREVVAIKCVAKKSLNKASVE
NLLTEIEILKGIRHPHIVQLKDFQWDSDNIYLIMEFCAGGDLSRFIHTRR
ILPEKVARVFMQQLASALQFLHERNISHLDLKPQNILLSSLEKPHLKLAD
FGFAQHMSPWDEKHVLRGSPLYMAPEMVCQYDARVDLWSMGVILYEALFG
QPPFASRSFSELEEKIRSNRVIELPLRPLLSRDCRDLLQRLLERDPSRRI
SFQDFFAHPWVDLEH
Ligand information
Ligand IDC87
InChIInChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)
InChIKeyZVHNDZWQTBEVRY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(NCC#N)c1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2
OpenEye OEToolkits 2.0.6c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4)C(=O)NCC#N
FormulaC23 H22 N6 O2
NameMomelotinib
ChEMBLCHEMBL1078178
DrugBankDB11763
ZINCZINC000043199890
PDB chain6fdz Chain U Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6fdz Unc-51-Like Kinase 3 (ULK3) In Complex With Momelotinib
Resolution2.55 Å
Binding residue
(original residue number in PDB)		S22 A26 V28 A42 K44 M91 F93 C94 G97 L144 F158
Binding residue
(residue number reindexed from 1)		S15 A19 V21 A35 K37 M84 F86 C87 G90 L137 F151
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D137 K139 Q141 N142 D157 S176
Catalytic site (residue number reindexed from 1) D130 K132 Q134 N135 D150 S169
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6fdz, PDBe:6fdz, PDBj:6fdz
PDBsum6fdz
PubMed
UniProtQ6PHR2|ULK3_HUMAN Serine/threonine-protein kinase ULK3 (Gene Name=ULK3)

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