Structure of PDB 6zr5 Chain A Binding Site BS01

Receptor Information
>6zr5 Chain A (length=348) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSKRDNNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNV
AIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQ
DVYIVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDL
KPSNIVVKSDCTLKILDFGLARTTRYYRAPEVILGMGYKENVDIWSVGCI
MGEMIKGGVLFPGTDHIDQWNKVIEQLGTPCPEFMKKLQPTVRTYVENRP
KYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASKRISVDE
ALQHPYINVWYDPSEAEAPPPKIPDKQLDEREHTIEEWKELIYKEVMD
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain6zr5 Chain A Residue 402 [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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PDB6zr5 Co-regulation of the transcription controlling ATF2 phosphoswitch by JNK and p38.
Resolution2.699 Å
Binding residue
(original residue number in PDB)		I32 G33 G35 Q37 V40 A53 K55 M108 M111 N114 N156 L168
Binding residue
(residue number reindexed from 1)		I30 G31 G33 Q35 V38 A51 K53 M106 M109 N112 N154 L166
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D151 K153 N156 D169 T188
Catalytic site (residue number reindexed from 1) D149 K151 N154 D167 T174
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:6zr5, PDBe:6zr5, PDBj:6zr5
PDBsum6zr5
PubMed33188182
UniProtP45983|MK08_HUMAN Mitogen-activated protein kinase 8 (Gene Name=MAPK8)

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