Structure of PDB 8p5h Chain A Binding Site BS01

Receptor Information

>8p5h Chain A (length=269) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TETVGKFEFSRKDLIGHGAFAVVFKGRHREKHDLEVAVKCINKKNLAKSQ
TLLGKEIKILKELKHENIVALYDFQEMANSVYLVMEYCNGGDLADYLHAM
RTLSEDTIRLFLQQIAGAMRLLHSKGIIHRDLKPQNILLSNPANPNSIRV
KIADFGFARYLQSNMMAATLCGSPMYMAPEVIMSQHYDGKADLWSIGTIV
YQCLTGKAPFQASSPQDLRLFYEKNKTLVPTIPAATSAPLRQLLLALLQR
NHKDRMDFDEFFHHPFLDA

Ligand information

Ligand ID

XBJ

InChI

InChI=1S/C23H27FN4O4/c1-23(2,30)15-10-25-11-17(15)27-21-13-8-19(31-3)20(32-4)9-16(13)26-22(28-21)14-7-12(24)5-6-18(14)29/h5-9,15,17,25,29-30H,10-11H2,1-4H3,(H,26,27,28)/t15-,17-/m1/s1

InChIKey

HZASIAXCPXTISQ-NVXWUHKLSA-N

SMILES

Software	SMILES
CACTVS 3.352	COc1cc2nc(nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC)c4cc(F)ccc4O
OpenEye OEToolkits 1.6.1	CC(C)(C1CNCC1Nc2c3cc(c(cc3nc(n2)c4cc(ccc4O)F)OC)OC)O
ACDLabs 10.04	Fc4cc(c2nc(NC1C(CNC1)C(O)(C)C)c3cc(OC)c(OC)cc3n2)c(O)cc4
OpenEye OEToolkits 1.6.1	CC(C)([C@@H]1CNC[C@H]1Nc2c3cc(c(cc3nc(n2)c4cc(ccc4O)F)OC)OC)O
CACTVS 3.352	COc1cc2nc(nc(N[CH]3CNC[CH]3C(C)(C)O)c2cc1OC)c4cc(F)ccc4O

Formula

C23 H27 F N4 O4

Name

4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL)PYRROLIDIN-3-YL]AMINO}-6,7-DIMETHOXYQUINAZOLIN-2-YL)PHENOL

PDB chain

8p5h Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8p5h Crystal structures of ULK1 in complex with KCGS compounds
Resolution	1.941 Å
Binding residue (original residue number in PDB)	I22 A44 M92 C95 N96 G98 D99 Q142 L145
Binding residue (residue number reindexed from 1)	I15 A37 M85 C88 N89 G91 D92 Q135 L138
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.7.11.1: non-specific serine/threonine protein kinase.

External links

PDB	RCSB:8p5h, PDBe:8p5h, PDBj:8p5h
PDBsum	8p5h
PubMed
UniProt	O75385\|ULK1_HUMAN Serine/threonine-protein kinase ULK1 (Gene Name=ULK1)

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