Structure of PDB 1z2n Chain X Binding Site BS02

Receptor Information
>1z2n Chain X (length=311) Species: 294381 (Entamoeba histolytica HM-1:IMSS) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTVSLFIWLPESKQKTLFISTKNHTQFELNNIIFDVTLSTELPDKEPNAI
ITKRTHPVGKMADEMRKYEKDHPKVLFLESSAIHDMMSSREEINALLIKN
NIPIPNSFSVKSKEEVIQLLQSKQLILPFIVKPENAQGTFNAHQMKIVLE
QEGIDDIHFPCLCQHYINHNNKIVKVFCIGNTLKWQTRTSLPNVHRCGIK
SVDFNNQHLEDILSWPEGVIDKQDIIENSANRFGSKILEDPILLNLTSEA
EMRDLAYKVRCALGVQLCGIDFIKENEQGNPLVVDVNVFPSYGGKVDFDW
FVEKVALCYTE
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain1z2n Chain X Residue 871 [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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PDB1z2n Specificity determinants in inositol polyphosphate synthesis: crystal structure of inositol 1,3,4-trisphosphate 5/6-kinase.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		R94 K136 H147 Q168 Y170 I171 H173 S194 L195 N210 V288 D289
Binding residue
(residue number reindexed from 1)		R90 K132 H143 Q164 Y166 I167 H169 S190 L191 N206 V284 D285
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.134: inositol-tetrakisphosphate 1-kinase.
2.7.1.159: inositol-1,3,4-trisphosphate 5/6-kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016853 isomerase activity
GO:0046872 metal ion binding
GO:0047325 inositol-3,4,5,6-tetrakisphosphate 1-kinase activity
GO:0052725 inositol-1,3,4-trisphosphate 6-kinase activity
GO:0052726 inositol-1,3,4-trisphosphate 5-kinase activity
Biological Process
GO:0016310 phosphorylation
GO:0032957 inositol trisphosphate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1z2n, PDBe:1z2n, PDBj:1z2n
PDBsum1z2n
PubMed15837423
UniProtQ9XYQ1|ITPK1_ENTH1 Inositol-tetrakisphosphate 1-kinase (Gene Name=ITPK1)

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