Structure of PDB 2aqx Chain A Binding Site BS01

Receptor Information
>2aqx Chain A (length=289) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVQWSPFVMSFKKKYPWIQLAGHAGSFKAAANGRILKKHCESEQRCLDRL
MADVLRPFVPAYHGDVVKDGERYNQMDDLLADFDSPCVMDCKMGVRTYLE
EELTKARKKPSLRKDMYQKMVEVDPEAPTEEEKAQRAVTKPRYMQWRETI
SSTATLGFRIEGIKKEDGSVNRDFKKTKTREQVTEAFREFTKGNQNILIA
YRDRLKAIRATLEISPFFKCHEVIGSSLLFIHDKKEQAKVWMIDFGKTTP
LPEGQTLQHDVPWQEGNREDGYLSGLDNLIDILTEMSQG
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 chain2aqx Chain A Residue 1462 [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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PDB2aqx Structural insights into enzyme regulation for inositol 1,4,5-trisphosphate 3-kinase B
Resolution2.5 Å
Binding residue
(original residue number in PDB)		W666 L669 A670 F676 K686 P709 M725 D727 L728 D739 L878 D893
Binding residue
(residue number reindexed from 1)		W17 L20 A21 F27 K37 P60 M76 D78 L79 D90 L229 D244
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.-.-
Gene Ontology
Molecular Function
GO:0016301 kinase activity
Biological Process
GO:0032958 inositol phosphate biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2aqx, PDBe:2aqx, PDBj:2aqx
PDBsum2aqx
PubMed16262249
UniProtB2RXC2

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