Structure of PDB 3gbu Chain B Binding Site BS01

Receptor Information
>3gbu Chain B (length=302) Species: 70601 (Pyrococcus horikoshii OT3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LIASIGELLIDLISVEEGDLKDVRLFEKHPGGAPANVAVGVSRLGVKSSL
ISKVGNDPFGEYLIEELSKENVDTRGIVKDEKKHTGIVFVQLKGASPSFL
LYDDVAYFNMTLNDINWDIVEEAKIVNFGSVILARNPSRETVMKVIKKIK
GSSLIAFDVNLRLDLWRGQEEEMIKVLEESIKLADIVKASEEEVLYLENQ
GVEVKGSMLTAITLGPKGFRLIKNETVVDVPSYNVNPLDTTGAGDAFMAA
LLVGILKLKGLDLLKLGKFANLVAALSTQKRGAWSTPRKDELLKYKEARE
VL
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 chain3gbu Chain B Residue 900 [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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PDB3gbu Crystal structure of an uncharacterized sugar kinase PH1459 from Pyrococcus horikoshii in complex with ATP
Resolution2.2 Å
Binding residue
(original residue number in PDB)		K190 T215 G217 P218 G220 S234 V237 A245 G246 A276
Binding residue
(residue number reindexed from 1)		K188 T213 G215 P216 G218 S232 V235 A243 G244 A274
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) G244 A245 G246 D247
Catalytic site (residue number reindexed from 1) G242 A243 G244 D245
Enzyme Commision number 2.7.1.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008865 fructokinase activity
GO:0016301 kinase activity
Biological Process
GO:0006000 fructose metabolic process
GO:0016310 phosphorylation
GO:0046835 carbohydrate phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3gbu, PDBe:3gbu, PDBj:3gbu
PDBsum3gbu
PubMed
UniProtO59128|Y1459_PYRHO Putative sugar kinase PH1459 (Gene Name=PH1459)

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