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Receptor Information

>6myn Chain A (length=322) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PVEEYLVHALQGSVSSGQAHSLASLAKTWSDNEGVLLTEKLKPVDYEYRE
EVHWMTHQPRVGRGSFGEVHRMKDKQTGFQCAVKKVRLEVFRVEELVACA
GLSSPRIVPLYGAVREGPWVNIFMELLEGGSLGQLIKQMGCLPEDRALYY
LGQALEGLEYLHTRRILHGDVKADNVLLSSDGSRAALCDFGHALCLQSLL
TGDYIPGTETHMAPEVVMGKPCDAKVDIWSSCCMMLHMLNGCHPWTQYFR
GPLCLKIASEPPPIREIPPSCAPLTAQAIQEGLRKEPVHRASAMELRRKV
GKALQEVGGLKSPWKGEYKEPR

Ligand ID

K6Y

InChI

InChI=1S/C24H22FN5O4/c1-11-6-18(29-34-11)24(2,33)5-4-12-9-16-15(10-17(12)25)13-7-14(8-13)30-20(23(32)27-3)19(21(26)31)28-22(16)30/h6,9-10,13-14,33H,7-8H2,1-3H3,(H2,26,31)(H,27,32)/t13-,14+,24-/m1/s1

InChIKey

GFVXWRXUSFUWQS-QWJLCTJOSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc(no1)C(C)(C#Cc2cc-3c(cc2F)C4CC(C4)n5c3nc(c5C(=O)NC)C(=O)N)O
CACTVS 3.385	CNC(=O)c1n2C3CC(C3)c4cc(F)c(cc4c2nc1C(N)=O)C#C[C](C)(O)c5cc(C)on5
CACTVS 3.385	CNC(=O)c1n2C3CC(C3)c4cc(F)c(cc4c2nc1C(N)=O)C#C[C@@](C)(O)c5cc(C)on5
ACDLabs 12.01	c1(cc(C)on1)C(C)(O)C#Cc2c(cc3c(c2)c5n(C4CC3C4)c(c(n5)C(N)=O)C(=O)NC)F
OpenEye OEToolkits 2.0.6	Cc1cc(no1)[C@@](C)(C#Cc2cc-3c(cc2F)C4CC(C4)n5c3nc(c5C(=O)NC)C(=O)N)O

Formula

C24 H22 F N5 O4

Name

(5s,7s)-9-fluoro-10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-yn-1-yl]-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide

ChEMBL

DrugBank

ZINC

PDB chain

6myn Chain A Residue 703 [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	6myn Structure Based Design of Potent Selective Inhibitors of Protein Kinase D1 (PKD1).
Resolution	2.744 Å
Binding residue (original residue number in PDB)	R410 G411 V416 A429 V455 M471 E472 L473 L474 G477 L524 C535 D536 F537
Binding residue (residue number reindexed from 1)	R63 G64 V69 A82 V108 M124 E125 L126 L127 G130 L177 C188 D189 F190
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=7.85,Ki=14nM

Catalytic site (original residue number in PDB)	D517 L553
Catalytic site (residue number reindexed from 1)	D170 L200
Enzyme Commision number	2.7.11.25: mitogen-activated protein kinase kinase kinase.

	Molecular Function
GO:0004672	protein kinase activity
GO:0004674	protein serine/threonine kinase activity
GO:0005524	ATP binding

	Biological Process
GO:0006468	protein phosphorylation

PDB	RCSB:6myn, PDBe:6myn, PDBj:6myn
PDBsum	6myn
PubMed	31531194
UniProt	Q9WUL6\|M3K14_MOUSE Mitogen-activated protein kinase kinase kinase 14 (Gene Name=Map3k14)

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Structure of PDB 6myn Chain A Binding Site BS01