Structure of PDB 5e3u Chain A Binding Site BS01

Receptor Information
>5e3u Chain A (length=302) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTSSALKGAIQLGITHSVGSLSQKPERDVLMQDFEVVESIFFPSQGSSST
PGHHHGDFKFKTYAPIAFRYFREMFGIRPDDYLYSLCNEPLIELSNGSLF
YVSSDDEFIIKTVQHKEAEFLQTLLPGYFMNLNQNMRTLLPKFYGLYCVQ
ADGKNIRIVVMNNLLPRAVPMHLKFDLKGSTYKRRASPKERSKGVPTYKD
LDFMQDMPEGILLENDHYTALSRTMQRDCRVLQSFKIMDYSLLVGIHILH
MGGIPAFNSKGERLLVFIGIIDILQSYRSVHRPSFYADRFQKFMCSTVFR
KS
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain5e3u Chain A Residue 501 [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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PDB5e3u Mechanism of substrate specificity of phosphatidylinositol phosphate kinases.
Resolution3.6 Å
Binding residue
(original residue number in PDB)		F160 I169 K171 N223 L224 D236 T257 L303 D378
Binding residue
(residue number reindexed from 1)		F100 I109 K111 N163 L164 D176 T197 L243 D272
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) K171 D299
Catalytic site (residue number reindexed from 1) K111 D239
Enzyme Commision number 2.7.1.68: 1-phosphatidylinositol-4-phosphate 5-kinase.
Gene Ontology
Molecular Function
GO:0052742 phosphatidylinositol kinase activity
Biological Process
GO:0046488 phosphatidylinositol metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5e3u, PDBe:5e3u, PDBj:5e3u
PDBsum5e3u
PubMed27439870
UniProtQ503I3

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