Structure of PDB 4hne Chain B Binding Site BS01

Receptor Information
>4hne Chain B (length=341) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPLGSPEFAAQAQALAAQAAAAAHAAQAHRERNEFPEDPEFEAVVRQAEL
AIERCIFPERIYQGSSGSYFVKDPQGRIIAVFKPKNEEPYGHLNPKWTKW
LQKFGRDCLVLNQGYLSEAGASLVDQKLELNIVPRTKVVYLASETFNYSA
IDRVKSRGLPPKVGSFQLFVEGYKDADYWLRRFEAEPLPENTNRQLLLQF
ERLVVLDYIIRNTDRGNDNWLIKYDCPVIKVAAIDNGLAFPLKHPDSWRA
YPFYWAWLPQAKVPFSQEIKDLILPKISDPNFVKDLEEDLYELFKKDPGF
DRGQFHKQIAVMRGQILNLTQALKDNKSPLHLVQMPPVIVE
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 chain4hne Chain B Residue 500 [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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PDB4hne Molecular insights into the membrane-associated phosphatidylinositol 4-kinase II alpha.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		K152 F263 V264 I345 D346
Binding residue
(residue number reindexed from 1)		K83 F169 V170 I234 D235
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.67: 1-phosphatidylinositol 4-kinase.
Gene Ontology
Molecular Function
GO:0004430 1-phosphatidylinositol 4-kinase activity

View graph for
Molecular Function
External links
PDB RCSB:4hne, PDBe:4hne, PDBj:4hne
PDBsum4hne
PubMed24675427
UniProtQ9BTU6|P4K2A_HUMAN Phosphatidylinositol 4-kinase type 2-alpha (Gene Name=PI4K2A)

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