Structure of PDB 5mw8 Chain A Binding Site BS01

Receptor Information
>5mw8 Chain A (length=414) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KMDENEWSYHGEGNKSLVVAHAQRCVVLRFLKFPPNKTSEEILQHLQNIV
DFGKNVMKDFLGENYVHCGEVVQLPLEFVKQLCLKIQCERPESRCDKDLD
TFSGYAMCLPNLTRLHRPILCVEIKPKCGFIPFSNDVTHEMKHKVCRYCM
HQHLKVATGKWKKISKYCPLDLYSGNKQRMHFALRSLLQETQNNLRIFKN
GELIYGCDLKELAHHLKPFFFPSGPHCTKAVIRELVHVITRVLLSSSEKA
RAGALRLGLQGPRVCEASPSGLPKGCLLYKTLQVQMLDQLDIEGLYPLYK
RVEQYLEEFPEERKTLQIDGPYDEVFYQKLLDLSTEDDGTVAFALTKVQQ
YRVAMTAKDCSIMIALSPCPVIPSSRSRLAFSVSVLDLDLKPYESIPHQY
KLDSKIVNYYSKTV
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain5mw8 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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PDB5mw8 The crystal structure of mammalian inositol 1,3,4,5,6-pentakisphosphate 2-kinase reveals a new zinc-binding site and key features for protein function.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H14 E16 G17 K19 S20 V22 V31 R33 P116 N117 L118 E136 K138 L436 D437
Binding residue
(residue number reindexed from 1)		H10 E12 G13 K15 S16 V18 V27 R29 P110 N111 L112 E123 K125 L386 D387
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.158: inositol-pentakisphosphate 2-kinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0035299 inositol-1,3,4,5,6-pentakisphosphate 2-kinase activity
Biological Process
GO:0016310 phosphorylation
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5mw8, PDBe:5mw8, PDBj:5mw8
PDBsum5mw8
PubMed28450399
UniProtQ6P1C1|IPPK_MOUSE Inositol-pentakisphosphate 2-kinase (Gene Name=Ippk)

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