Structure of PDB 4hnd Chain A Binding Site BS01

Receptor Information
>4hnd Chain A (length=353) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLGSPEFAAQAQALAAQAAAAAHAAQAHRERNEFPEDPEFEAVVRQAELA
IERCIFPERIYQGSSGSYFVKDPQGRIIAVFKPKNEEPYGHLNPKWTKWL
QKFGRDCLVLNQGYLSEAGASLVDQKLELNIVPRTKVVYLASETFNYSAI
DRVKSRGKRLALRFNRIGLPPKVGSFQLFVEGYKDADYWLRRFEAEPLPE
NTNRQLLLQFERLVVLDYIIRNTDRGNDNWLIKYDCPPVIKVAAIDNGLA
FPLKHPDSWRAYPFYWAWLPQAKVPFSQEIKDLILPKISDPNFVKDLEED
LYELFKKDPGFDRGQFHKQIAVMRGQILNLTQALKDNKSPLHLVQMPPVI
VET
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 chain4hnd Chain A 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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PDB4hnd Molecular insights into the membrane-associated phosphatidylinositol 4-kinase II alpha.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		G133 S134 V150 K152 Q261 F263 V264 I345
Binding residue
(residue number reindexed from 1)		G63 S64 V80 K82 Q177 F179 V180 I245
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:4hnd, PDBe:4hnd, PDBj:4hnd
PDBsum4hnd
PubMed24675427
UniProtQ9BTU6|P4K2A_HUMAN Phosphatidylinositol 4-kinase type 2-alpha (Gene Name=PI4K2A)

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