Structure of PDB 4xf7 Chain B Binding Site BS02

Receptor Information
>4xf7 Chain B (length=273) Species: 69014 (Thermococcus kodakarensis KOD1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKCLVVGHVVRDIVKKGNKVLERLGGGAYYSALALSRFCDVEILTSFSNL
PEEWIKELESMAKLQVVPSETTTTYELTYLDGNRRRLKLLERASPIEELP
DGEYDVLLMNPVAREVPPALVTSALKKFPFVAVDIQGFIRSSSPGEIQYQ
PIDGSFLKGVKILHADLGEYQYLQGFSPEFVDVLLLSNGPEPGKAFLHGR
EYTFEPVHVGVDESTGAGDVFLGAFTGFYSQCPFVQALKRAAAFTALFLK
NRSVDFSMDDVNELAMKVEVKRV
Ligand information
Ligand IDACP
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKeyUFZTZBNSLXELAL-IOSLPCCCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)O)N
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)(CP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC11 H18 N5 O12 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER;
ADENOSINE-5'-[BETA, GAMMA-METHYLENE]TRIPHOSPHATE
ChEMBLCHEMBL133463
DrugBankDB03909
ZINCZINC000008295124
PDB chain4xf7 Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xf7 Crystal Structure and Product Analysis of an Archaeal myo-Inositol Kinase Reveal Substrate Recognition Mode and 3-OH Phosphorylation
Resolution1.93 Å
Binding residue
(original residue number in PDB)		R85 D166 S187 G189 F204 P206 V209 S214 A217 G218 F221 T245 L249
Binding residue
(residue number reindexed from 1)		R85 D166 S187 G189 F204 P206 V209 S214 A217 G218 F221 T245 L249
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.64: inositol 3-kinase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016301 kinase activity
Biological Process
GO:0016310 phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:4xf7, PDBe:4xf7, PDBj:4xf7
PDBsum4xf7
PubMed25972008
UniProtQ5JDA3

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