Structure of PDB 1tzd Chain A Binding Site BS01

Receptor Information
>1tzd Chain A (length=243) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLILKRSSEPEHYCMVRLMADVLRGCVPAFHGVVLQLQDLLDGFDGPCVL
DCKMGVRTYLEEELTKARERPKLRKDMYKKMLAVDPEAPTEEEHAPRYMQ
WREGISSSTTLGFRIEGIKKADGSCSTDFKTTRSREQVTRVFEEFMQGDA
EVLKRYLNRLQQIRDTLEISDFFRRHEVIGSSLLFVHDHCHRAGVWLIDF
GKTTPLPNGQILDHRRPWEEGNREDGYLLGLDNLIGILANLAE
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 chain1tzd Chain A Residue 1 [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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PDB1tzd Crystal structure of the catalytic core of inositol 1,4,5-trisphosphate 3-kinase
Resolution2.2 Å
Binding residue
(original residue number in PDB)		K207 Q247 D248 L249 D260 D414
Binding residue
(residue number reindexed from 1)		K5 Q38 D39 L40 D51 D199
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.127: inositol-trisphosphate 3-kinase.
Gene Ontology
Molecular Function
GO:0016301 kinase activity
Biological Process
GO:0032958 inositol phosphate biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1tzd, PDBe:1tzd, PDBj:1tzd
PDBsum1tzd
PubMed15350215
UniProtP17105|IP3KA_RAT Inositol-trisphosphate 3-kinase A (Gene Name=Itpka)

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