Structure of PDB 8p5i Chain D Binding Site BS01

Receptor Information
>8p5i Chain D (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
RTLSEDTIRLFLQQIAGAMRLLHSKGIIHRDLKPQNILLSNPNPNSIRVK
IADFGFARYLQSNMMAATLCGSPMYMAPEVIMSQHYDGKADLWSIGTIVY
QCLTGKAPFQASSPQDLRLFYEKNKTLVPTIPAATSAPLRQLLLALLQRN
HKDRMDFDEFFHHPFLD
Ligand information
Ligand IDWYX
InChIInChI=1S/C21H24N8O/c1-27-17-6-4-3-5-16(17)20(30)28(2)18-12-23-21(26-19(18)27)25-14-11-24-29(13-14)15-7-9-22-10-8-15/h3-6,11-13,15,22H,7-10H2,1-2H3,(H,23,25,26)
InChIKeyLKOFXMLMYKWELM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)c2ccccc2N(C)c3nc(Nc4cnn(c4)C5CCNCC5)ncc13
OpenEye OEToolkits 2.0.7CN1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4cnn(c4)C5CCNCC5)C
FormulaC21 H24 N8 O
Name5,11-dimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
ChEMBL
DrugBank
ZINC
PDB chain8p5i Chain D 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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PDB8p5i Crystal structures of ULK1 in complex with KCGS compounds
Resolution1.829 Å
Binding residue
(original residue number in PDB)		I22 V30 K46 M92 E93 Y94 C95 L145
Binding residue
(residue number reindexed from 1)		I15 V23 K39 M85 E86 Y87 C88 L138
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
External links
PDB RCSB:8p5i, PDBe:8p5i, PDBj:8p5i
PDBsum8p5i
PubMed
UniProtO75385|ULK1_HUMAN Serine/threonine-protein kinase ULK1 (Gene Name=ULK1)

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