Structure of PDB 4nzm Chain A Binding Site BS02

Receptor Information
>4nzm 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 ID0EJ
InChIInChI=1S/C8H20O25P6/c9-2(1-34(10,11)12)28-3-4(29-35(13,14)15)6(31-37(19,20)21)8(33-39(25,26)27)7(32-38(22,23)24)5(3)30-36(16,17)18/h3-8H,1H2,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)/t3-,4-,5+,6+,7-,8+
InChIKeyJGWVNODNEALCIO-QEEWUKHFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[P](O)(=O)CC(=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
OpenEye OEToolkits 1.7.6C(C(=O)OC1C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)P(=O)(O)O
OpenEye OEToolkits 1.7.6C(C(=O)OC1[C@@H]([C@H](C([C@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)P(=O)(O)O
ACDLabs 12.01O=P(O)(O)CC(=O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O
CACTVS 3.385O[P](O)(=O)CC(=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
FormulaC8 H20 O25 P6
Name(2-oxo-2-{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}ethyl)phosphonic acid
ChEMBL
DrugBank
ZINCZINC000263620601
PDB chain4nzm 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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PDB4nzm Synthetic Inositol Phosphate Analogs Reveal that PPIP5K2 Has a Surface-Mounted Substrate Capture Site that Is a Target for Drug Discovery.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K54 R213 K214 K248 R262 K329
Binding residue
(residue number reindexed from 1)		K13 R172 K173 K207 R221 K288
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=6.85,IC50=0.14uM
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:4nzm, PDBe:4nzm, PDBj:4nzm
PDBsum4nzm
PubMed24768307
UniProtO43314|VIP2_HUMAN Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2 (Gene Name=PPIP5K2)

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