Structure of PDB 2q7d Chain A Binding Site BS03

Receptor Information
>2q7d Chain A (length=337) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIHHHHHHMQTFLKGKRVGYWLSEKKIKKLNFQAFAELCRKRGMEVVQLN
LSRPIEEQGPLDVIIHKLTDVILEADQNDSQSLELVHRFQEYIDAHPETI
VLDPLPAIRTLLDRSKSYELIRKIEAYMEDDRICSPPFMELTSLCGDDTM
RLLEKNGLTFPFICKTRVAHGTNSHEMAIVFNQEGLNAPPCVVQNFINHN
AVLYKVFVVGESYTVVQRPSLKNFSDRESIFFNSHNVSKPESSSVLTELD
KIEGVFERPSDEVIRELSRALRQALGVSLFGIDIIINNQTGQHAVIDINA
FPGYEGVSEFFTDLLNHIATVLQGQSTAMAATGDVAL
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 chain2q7d Chain A Residue 917 [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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PDB2q7d Integration of inositol phosphate signaling pathways via human ITPK1.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		R106 I155 K157 M169 Q188 F190 I191 H193 S214 L215 S232 S236 D281 I294 D295 N297
Binding residue
(residue number reindexed from 1)		R114 I163 K165 M177 Q194 F196 I197 H199 S220 L221 S234 S238 D283 I296 D297 N299
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.134: inositol-tetrakisphosphate 1-kinase.
2.7.1.159: inositol-1,3,4-trisphosphate 5/6-kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005524 ATP binding
GO:0046872 metal ion binding
GO:0047325 inositol-3,4,5,6-tetrakisphosphate 1-kinase activity
GO:0052725 inositol-1,3,4-trisphosphate 6-kinase activity
GO:0052726 inositol-1,3,4-trisphosphate 5-kinase activity
Biological Process
GO:0032957 inositol trisphosphate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2q7d, PDBe:2q7d, PDBj:2q7d
PDBsum2q7d
PubMed17616525
UniProtQ13572|ITPK1_HUMAN Inositol-tetrakisphosphate 1-kinase (Gene Name=ITPK1)

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