Structure of PDB 3kn5 Chain B Binding Site BS01

Receptor Information
>3kn5 Chain B (length=289) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KDSPFYQHYDLDLKDKPLGEGSFSICRKCVHKKSNQAFAVKIISKRMEAN
TQKEITALKLCEGHPNIVKLHEVFHDQLHTFLVMELLNGGELFERIKKKK
HFSETEASYIMRKLVSAVSHMHDVGVVHRDLKPENLLFTDLEIKIIDFGF
ARLKPPNGYDESCDLWSLGVILYTMLSGQVPFQSHDRSLTCTSAVEIMKK
IKKGDFSFEGEAWKNVSQEAKDLIQGLLTVDPNKRLKMSGLRYNEWLQDG
SQLSSNPLMTPDILGSSGAAVHTCVKATFHAFNKYKREG
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 chain3kn5 Chain B Residue 400 [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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PDB3kn5 The crystal structure of the active form of the C-terminal kinase domain of mitogen- and stress-activated protein kinase 1.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		E434 E499 L500 L501 E548 L551
Binding residue
(residue number reindexed from 1)		E20 E85 L86 L87 E134 L137
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D544 K546 N549 D565
Catalytic site (residue number reindexed from 1) D130 K132 N135 D147
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:3kn5, PDBe:3kn5, PDBj:3kn5
PDBsum3kn5
PubMed20382163
UniProtO75582|KS6A5_HUMAN Ribosomal protein S6 kinase alpha-5 (Gene Name=RPS6KA5)

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