Structure of PDB 6bu0 Chain A Binding Site BS01

Receptor Information
>6bu0 Chain A (length=123) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGAVKLSISYRNGTLFIMVMHIKDLVTEDGADPNPYVKTYLLPDNHKTSK
RKTKISRKTRNPTFNEMLVYSGYSKETLRQRELQLSVLSAESLRGNFFLG
GVTLPLKDFNLSKETVKWYQLTA
Ligand information
Ligand IDIHP
InChIInChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-
InChIKeyIMQLKJBTEOYOSI-GPIVLXJGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
ACDLabs 12.01
OpenEye OEToolkits 2.0.7		C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
CACTVS 3.385O[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
FormulaC6 H18 O24 P6
NameINOSITOL HEXAKISPHOSPHATE;
MYO-INOSITOL HEXAKISPHOSPHATE;
INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE
ChEMBLCHEMBL1233511
DrugBankDB14981
ZINCZINC000169289809
PDB chain6bu0 Chain B Residue 1701 [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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PDB6bu0 Molecular Basis for Membrane Recruitment by the PX and C2 Domains of Class II Phosphoinositide 3-Kinase-C2 alpha.
Resolution2.427 Å
Binding residue
(original residue number in PDB)		Y1595 K1597 Y1599 K1609 G1654 N1655
Binding residue
(residue number reindexed from 1)		Y36 K38 Y40 K50 G95 N96
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.1.137: phosphatidylinositol 3-kinase.
2.7.1.153: phosphatidylinositol-4,5-bisphosphate 3-kinase.
2.7.1.154: phosphatidylinositol-4-phosphate 3-kinase.
External links
PDB RCSB:6bu0, PDBe:6bu0, PDBj:6bu0
PDBsum6bu0
PubMed30293811
UniProtO00443|P3C2A_HUMAN Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (Gene Name=PIK3C2A)

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