Structure of PDB 6cn2 Chain A Binding Site BS01

Receptor Information
>6cn2 Chain A (length=300) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSSALKGAIQLGITHSVGSLSQKPERDVLMQDFEVVESIFFPSQGSSSTP
GHHHGDFKFKTYAPIAFRYFREMFGIRPDDYLYSLCNEPLIELSSLFYVS
SDDEFIIKTVQHKEAEFLQTLLPGYFMNLNQNMRTLLPKFYGLYCVQADG
KNIRIVVMNNLLPRAVPMHLKFNLKGSTYKRRASPKERSKGVPTYKDLDF
MQDMPEGILLENDHYTALSRTMQRDCRVLQSFKIMDYSLLVGIHILHMGG
IPAFNSKGERLLVFIGIIDILQSYRTVSVHRPSFYADRFQKFMCSTVFRK
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 chain6cn2 Chain A 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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PDB6cn2 Structural insights into lethal contractural syndrome type 3 (LCCS3) caused by a missense mutation of PIP5K gamma.
Resolution3.102 Å
Binding residue
(original residue number in PDB)		F160 I169 K171 L224 N236 L303 I377 D378
Binding residue
(residue number reindexed from 1)		F97 I106 K108 L161 N173 L240 I268 D269
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.68: 1-phosphatidylinositol-4-phosphate 5-kinase.
Gene Ontology
Molecular Function
GO:0052742 phosphatidylinositol kinase activity
Biological Process
GO:0046488 phosphatidylinositol metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6cn2, PDBe:6cn2, PDBj:6cn2
PDBsum6cn2
PubMed29959184
UniProtQ503I3

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