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Structure of PDB 2pun Chain B Binding Site BS03

Receptor Information
>2pun Chain B (length=378) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLYETLNESSAVALAVKLGLFPSTLTCQEIGDGNLNYVFHIYDQERALII
KQAVPWPLTIDRARIESSALIRQGEHVPHLVPRVFYSDTEMAVTVMEDLS
HLKIARKGLIEGENYPHLSQHIGEFLGKTLFYSSDYALEPKVKKQLVKQF
TNPELCDITERLVFTDPFFDHDTNDFEEELRPFVEKLWNNDSVKIEAAKL
KKSFLTSAETLIHGDLHTGSIFASEHETKVIDPEFAFYGPIGFDVGQFIA
NLFLNALSRDGADREPLYEHVNQVWETFEETFSEAWQKDSLDVYANIDGY
LTDTLSHIFEEAIGFAGCELIRRTIGLAHVADLDTIVPFDKRIGRKRLAL
ETGTAFIEKRSEFKTITDVIELFKLLVK
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 chain2pun Chain B Residue 999 [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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PDB2pun Structures of 5-methylthioribose kinase reveal substrate specificity and unusual mode of nucleotide binding
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D40 N44 I59 K61 M114 D116 L117 S118 F240 D250
Binding residue
(residue number reindexed from 1)		D32 N36 I49 K51 M96 D98 L99 S100 F222 D232
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.100: S-methyl-5-thioribose kinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0046522 S-methyl-5-thioribose kinase activity
Biological Process
GO:0009086 methionine biosynthetic process
GO:0016310 phosphorylation
GO:0019509 L-methionine salvage from methylthioadenosine

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2pun, PDBe:2pun, PDBj:2pun
PDBsum2pun
PubMed17522047
UniProtO31663|MTNK_BACSU Methylthioribose kinase (Gene Name=mtnK)

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