Structure of PDB 5d9h Chain B Binding Site BS01

Receptor Information
>5d9h Chain B (length=293) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVGWPICRDAYELQEVIGSGATAVVQAALCKPRQERVAIKRINLEKCQTS
MDELLKEIQAMSQCSHPNVVTYYTSFVVKDELWLVMKLLSGGSMLDIIKY
IVNRGEHKNGVLEEAIIATILKEVLEGLDYLHRNGQIHRDLKAGNILLGE
DGSVQIADFGVSAFLATGGDVTRNGTPCWMAPEVMEQVRGYDFKADMWSF
GITAIELATGAAPYHKYPPMKVLMLTLQNDPPTLETGVEDKEMMKKYGKS
FRKLLSLCLQKDPSKRPTAAELLKCKFFQKAKNREYLIEKLLT
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain5d9h Chain B Residue 501 [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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PDB5d9h Domain-Swapping Switch Point in Ste20 Protein Kinase SPAK.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		I81 G82 K104 L153 S157 D204 K206 G208 N209 L211 D222
Binding residue
(residue number reindexed from 1)		I17 G18 K40 L89 S93 D140 K142 G144 N145 L147 D158
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) D204 K206 G208 N209 D222 T236 T247
Catalytic site (residue number reindexed from 1) D140 K142 G144 N145 D158 T172 T176
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5d9h, PDBe:5d9h, PDBj:5d9h
PDBsum5d9h
PubMed26208601
UniProtQ9Z1W9|STK39_MOUSE STE20/SPS1-related proline-alanine-rich protein kinase (Gene Name=Stk39)

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