Structure of PDB 7szr Chain A Binding Site BS01

Receptor Information
>7szr Chain A (length=321) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVEEYLVHALQGSVSSGQAHSLASLAKTWSDNEGVLLTEKLKPVDYEYRE
EVHWMTHQPRVGRGSFGEVHRMKDKQTGFQCAVKKVRLEVFRVEELVACA
GLSSPRIVPLYGAVREGPWVNIFMELLEGGSLGQLIKQMGCLPEDRALYY
LGQALEGLEYLHTRRILHGDVKADNVLLSSDGSRAALCDFGHALCLQPSL
LTGDYIPGTETHMAPEVVMGKPCDAKVDIWSSCCMMLHMLNGCHPWTQYF
PLCLKIASEPPPIREIPPSCAPLTAQAIQEGLRKEPVHRASAMELRRKVG
KALQEVGGLKSPWKGEYKEPR
Ligand information
Ligand IDDYQ
InChIInChI=1S/C21H17N5O3/c1-25-16-11-15(16)21(29,20(25)28)8-7-12-4-2-5-13(10-12)26-19-14(6-3-9-23-19)17(24-26)18(22)27/h2-6,9-10,15-16,29H,11H2,1H3,(H2,22,27)/t15-,16+,21-/m0/s1
InChIKeyGMAWUPHGBKLOEK-MRUHUIDDSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1N(C)C2CC2C1(O)C#Cc1cc(ccc1)n1nc(c2cccnc21)C(N)=O
OpenEye OEToolkits 2.0.7CN1[C@@H]2C[C@@H]2[C@](C1=O)(C#Cc3cccc(c3)n4c5c(cccn5)c(n4)C(=O)N)O
CACTVS 3.385CN1[CH]2C[CH]2[C](O)(C#Cc3cccc(c3)n4nc(C(N)=O)c5cccnc45)C1=O
CACTVS 3.385CN1[C@@H]2C[C@@H]2[C@@](O)(C#Cc3cccc(c3)n4nc(C(N)=O)c5cccnc45)C1=O
OpenEye OEToolkits 2.0.7CN1C2CC2C(C1=O)(C#Cc3cccc(c3)n4c5c(cccn5)c(n4)C(=O)N)O
FormulaC21 H17 N5 O3
Name1-(3-{[(1R,4R,5S)-4-hydroxy-2-methyl-3-oxo-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl}phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7szr Chain A Residue 705 [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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PDB7szr To be provided upon publication
Resolution2.8 Å
Binding residue
(original residue number in PDB)		R410 V416 K431 E442 I469 M471 L473 Q481 L524 C535 D536 F537
Binding residue
(residue number reindexed from 1)		R63 V69 K84 E95 I122 M124 L126 Q134 L177 C188 D189 F190
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.25: mitogen-activated protein kinase kinase 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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7szr, PDBe:7szr, PDBj:7szr
PDBsum7szr
PubMed37105490
UniProtQ9WUL6|M3K14_MOUSE Mitogen-activated protein kinase kinase kinase 14 (Gene Name=Map3k14)

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