Structure of PDB 1tz6 Chain A Binding Site BS01

Receptor Information
>1tz6 Chain A (length=297) Species: 99287 (Salmonella enterica subsp. enterica serovar Typhimurium str. LT2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKVWVIGDASVDLVPEKQNSYLKCPGGASANVGVCVARLGGECGFIGCLG
DDDAGRFLRQVFQDNGVDVTFLRLDADLTSAVLIVNSFTYLVHPGADTYV
SPQDLPPFRQYEWFYFSSIGLTDRPAREACLEGARRMREAGGYVLFDVNL
RSKMWGNTDEIPELIARSAALASICKVSADELCQLSGASHWQDARYYLRD
LGCDTTIISLGADGALLITAEGEFHFPAPRVDVVDTTGAGDAFVGGLLFT
LSRANCWDHALLAEAISNANACGAMAVTAKGAMTALPFPDQLNTFLS
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 chain1tz6 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1tz6 Crystal Structure of an Aminoimidazole Riboside Kinase from Salmonella enterica; Implications for the Evolution of the Ribokinase Superfamily
Resolution2.7 Å
Binding residue
(original residue number in PDB)		N160 K187 E192 S220 G222 A223 G225 A250 G251 F254 N281 G284 A285
Binding residue
(residue number reindexed from 1)		N149 K176 E181 S209 G211 A212 G214 A239 G240 F243 N270 G273 A274
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) C28 F99 G249 A250 G251 D252
Catalytic site (residue number reindexed from 1) C24 F88 G238 A239 G240 D241
Enzyme Commision number 2.7.1.223: aminoimidazole riboside kinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008865 fructokinase activity
GO:0016301 kinase activity
GO:0046872 metal ion binding
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:1tz6, PDBe:1tz6, PDBj:1tz6
PDBsum1tz6
PubMed15458630
UniProtQ8ZKR2|AIRSK_SALTY Aminoimidazole riboside kinase (Gene Name=STM4066)

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