Structure of PDB 4nzo Chain A Binding Site BS02

Receptor Information
>4nzo Chain A (length=325) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQIVVGICSMAKKSKSKPMKEILERISLFKYITVVVFEEEVILNEPVENW
PLCDCLISFHSKGFPLDKAVAYAKLRNPFVINDLNMQYLIQDRREVYSIL
QAEGILLPRYAILNRDPNNPKECNLIEGEDHVEVNGEVFQKPFVEKPVSA
EDHNVYIYYPTSAGGGSQRLFRKIGSRSSVYSPESNVRKTGSYIYEEFMP
TDGTDVKVYTVGPDYAHAEARKSPALDGKVERDSEGKEVRYPVILNAREK
LIAWKVCLAFKQTVCGFDLLRANGQSYVCDVNGFSFVKNSMKYYDDCAKI
LGNIVMRELAPQFHIPWSIPLEAED
Ligand information
Ligand ID2OV
InChIInChI=1S/C20H28O18P4/c21-39(22,23)35-17-15(33-11-13-7-3-1-4-8-13)18(36-40(24,25)26)20(38-42(30,31)32)16(19(17)37-41(27,28)29)34-12-14-9-5-2-6-10-14/h1-10,15-20H,11-12H2,(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)/t15-,16+,17-,18+,19-,20+
InChIKeyZTUVPCVFCISGDF-YUNYCSSDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)COC2[C@@H]([C@H](C([C@H]([C@@H]2OP(=O)(O)O)OP(=O)(O)O)OCc3ccccc3)OP(=O)(O)O)OP(=O)(O)O
ACDLabs 12.01O=P(O)(O)OC3C(OCc1ccccc1)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OCc2ccccc2)C3OP(=O)(O)O
CACTVS 3.385O[P](O)(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@@H](OCc3ccccc3)[C@H]1O[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)COC2C(C(C(C(C2OP(=O)(O)O)OP(=O)(O)O)OCc3ccccc3)OP(=O)(O)O)OP(=O)(O)O
CACTVS 3.385O[P](O)(=O)O[CH]1[CH](OCc2ccccc2)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](OCc3ccccc3)[CH]1O[P](O)(O)=O
FormulaC20 H28 O18 P4
Name(1R,2R,3r,4S,5S,6s)-3,6-bis(benzyloxy)cyclohexane-1,2,4,5-tetrayl tetrakis[dihydrogen (phosphate)]
ChEMBL
DrugBank
ZINCZINC000263621363
PDB chain4nzo Chain A Residue 402 [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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PDB4nzo Synthetic Inositol Phosphate Analogs Reveal that PPIP5K2 Has a Surface-Mounted Substrate Capture Site that Is a Target for Drug Discovery.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		K53 K54 H101 S102 K103 E192 R213
Binding residue
(residue number reindexed from 1)		K12 K13 H60 S61 K62 E151 R172
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=6.77,Kd=0.17uM
Enzymatic activity
Enzyme Commision number 2.7.4.24: diphosphoinositol-pentakisphosphate 1-kinase.
Gene Ontology
Molecular Function
GO:0000829 diphosphoinositol pentakisphosphate kinase activity

View graph for
Molecular Function
External links
PDB RCSB:4nzo, PDBe:4nzo, PDBj:4nzo
PDBsum4nzo
PubMed24768307
UniProtO43314|VIP2_HUMAN Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2 (Gene Name=PPIP5K2)

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