Structure of PDB 4nzn Chain A Binding Site BS02

Receptor Information
>4nzn 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 ID2OU
InChIInChI=1S/C15H25O22P5/c16-9(7-38(17,18)19)33-11-14(36-41(26,27)28)12(34-39(20,21)22)10(32-6-8-4-2-1-3-5-8)13(35-40(23,24)25)15(11)37-42(29,30)31/h1-5,10-15H,6-7H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)/t10-,11+,12+,13-,14+,15-
InChIKeyKVXFVNYXADEMDE-FYYZZUKCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[P](O)(=O)CC(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](OCc2ccccc2)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)COC2C(C(C(C(C2OP(=O)(O)O)OP(=O)(O)O)OC(=O)CP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
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](OCc2ccccc2)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)COC2[C@@H]([C@H](C([C@H]([C@@H]2OP(=O)(O)O)OP(=O)(O)O)OC(=O)CP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
ACDLabs 12.01O=P(O)(O)CC(=O)OC2C(OP(=O)(O)O)C(OP(=O)(O)O)C(OCc1ccccc1)C(OP(=O)(O)O)C2OP(=O)(O)O
FormulaC15 H25 O22 P5
Name(2-{[(1s,2R,3R,4r,5S,6S)-4-(benzyloxy)-2,3,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}-2-oxoethyl)phosphonic acid
ChEMBL
DrugBank
ZINCZINC000263620677
PDB chain4nzn 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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PDB4nzn Synthetic Inositol Phosphate Analogs Reveal that PPIP5K2 Has a Surface-Mounted Substrate Capture Site that Is a Target for Drug Discovery.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		K53 K54 K103 E192 H194 R213
Binding residue
(residue number reindexed from 1)		K12 K13 K62 E151 H153 R172
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.38,IC50=0.42uM
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:4nzn, PDBe:4nzn, PDBj:4nzn
PDBsum4nzn
PubMed24768307
UniProtO43314|VIP2_HUMAN Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2 (Gene Name=PPIP5K2)

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