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Structure of PDB 1z2p Chain X Binding Site BS03

Receptor Information
>1z2p 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 IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
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)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain1z2p Chain X Residue 1476 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1z2p Specificity determinants in inositol polyphosphate synthesis: crystal structure of inositol 1,3,4-trisphosphate 5/6-kinase.
Resolution1.22 Å
Binding residue
(original residue number in PDB)
R94 K136 H147 M149 Q168 Y170 I171 H173 S194 L195 N210 D275 V288 D289 N291
Binding residue
(residue number reindexed from 1)
R90 K132 H143 M145 Q164 Y166 I167 H169 S190 L191 N206 D271 V284 D285 N287
Annotation score3
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

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Molecular Function

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Biological Process
External links
PDB RCSB:1z2p, PDBe:1z2p, PDBj:1z2p
PDBsum1z2p
PubMed15837423
UniProtQ9XYQ1|ITPK1_ENTH1 Inositol-tetrakisphosphate 1-kinase (Gene Name=ITPK1)

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