Structure of PDB 6mnh Chain A Binding Site BS01

Receptor Information
>6mnh Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TETVGKFEFSRKDLIGHGAFAVVFKGRHREKHDLEVAVKCINKKNLAKSQ
TLLGKEIKILKELKHENIVALYDFQEMANSVYLVMEYCNGGDLADYLHAM
RTLSEDTIRLFLQQIAGAMRLLHSKGIIHRDLKPQNILLSNSIRVKIADF
GFARYLTLCGSPMYMAPEVIMAQHYDGKADLWSIGTIVYQCLTGKAPFQA
ASPQDLRLFYEKNKTLVPTIPRETSAPLRQLLLALLQRNHKDRMDFDEFF
HHPFLDASPSVRKSPPV
Ligand information
Ligand IDJVD
InChIInChI=1S/C12H16N4O/c1-7(2)8(3)13-12(17)9-4-5-10-11(6-9)15-16-14-10/h4-8H,1-3H3,(H,13,17)(H,14,15,16)/t8-/m1/s1
InChIKeyONKYUGFAMPVNLE-MRVPVSSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@H](C(C)C)NC(=O)c1ccc2c(c1)[nH]nn2
OpenEye OEToolkits 2.0.6CC(C)C(C)NC(=O)c1ccc2c(c1)[nH]nn2
CACTVS 3.385CC(C)[CH](C)NC(=O)c1ccc2nn[nH]c2c1
CACTVS 3.385CC(C)[C@@H](C)NC(=O)c1ccc2nn[nH]c2c1
ACDLabs 12.01c1cc2c(cc1C(NC(C)C(C)C)=O)nnn2
FormulaC12 H16 N4 O
NameN-[(2R)-3-methylbutan-2-yl]-1H-benzotriazole-6-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6mnh Chain A Residue 301 [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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PDB6mnh Idea2Data: Toward a New Paradigm for Drug Discovery.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		G23 H24 A44 K46 M92 E93 L145
Binding residue
(residue number reindexed from 1)		G16 H17 A37 K39 M85 E86 L138
Annotation score1
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 D149 S161
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:6mnh, PDBe:6mnh, PDBj:6mnh
PDBsum6mnh
PubMed30891127
UniProtO75385|ULK1_HUMAN Serine/threonine-protein kinase ULK1 (Gene Name=ULK1)

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