Structure of PDB 7n8t Chain A Binding Site BS01

Receptor Information
>7n8t Chain A (length=355) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FYSVEVADSTFTVLKRYQQLKPIGSGAQGIVCAAFDTVLGINVAVKKLSR
PFQNQTHAKRAYRELVLLKCVNHKNIISLLNVFTPQKTLEEFQDVYLVME
LMDANLCQVIHMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVV
KSDCTLKILDFGLARTACTNFMMTPYVVTRYYRAPEVILGMGYAANVDIW
SVGCIMGELVKGCVIFQGTDHIDQWNKVIEQLGTPSAEFMAALQPTVRNY
VENRPKYPGIKFEELFPDWIFPSESERDKIKTSQARDLLSKMLVIDPDKR
ISVDEALRHPYITVWYDPAEAEAPPPQIYDAQLEEREHAIEEWKELIYKE
VMDWE
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain7n8t Chain A Residue 401 [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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PDB7n8t Development of a Covalent Inhibitor of c-Jun N-Terminal Protein Kinase (JNK) 2/3 with Selectivity over JNK1.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		I32 A53 M111 N114 S155 L168
Binding residue
(residue number reindexed from 1)		I23 A44 M102 N105 S146 L159
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.11.24: mitogen-activated protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004707 MAP kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7n8t, PDBe:7n8t, PDBj:7n8t
PDBsum7n8t
PubMed36826833
UniProtP45984|MK09_HUMAN Mitogen-activated protein kinase 9 (Gene Name=MAPK9)

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