Structure of PDB 1tz6 Chain B Binding Site BS01

Receptor Information
>1tz6 Chain B (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
DDDAGRFLRQVFQDNGVDVTFLRLDADLTSAVLIVNFTYLVHPGADTYVS
PQDLPPFRQYEWFYFSSIGLTDRPAREACLEGARRMREAGGYVLFDVNLR
SKMWGNTDEIPELIARSAALASICKVSADELCQLSGASHWQDARYYLRDL
GCDTTIISLGADGALLITAEGEFHFPAPRVDVVDTTGAGDAFVGGLLFTL
SRANCWDHALLAEAISNANACGAMAVTAKGAMTALPFPDQLNTFLSS
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 B Residue 501 [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 S189 S220 G222 A223 G251 N281
Binding residue
(residue number reindexed from 1)		N148 S177 S208 G210 A211 G239 N269
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 F87 G237 A238 G239 D240
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

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Molecular Function
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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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