Structure of PDB 4d79 Chain B Binding Site BS01

Receptor Information
>4d79 Chain B (length=247) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVVISDAWRQRFGGTARLYGEKALQLFADAHICVVGIGGVGSWAAEALAR
TGIGAITLIDMDDVCVTNTNRQIHALRDNVGLAKAEVMAERIRQINPECR
VTVVDDFVTPDNVAQYMSVGYSYVIDAIDSVRPKAALIAYCRRNKIPLVT
TGGAGGQIDPTQIQVTDLAKTIQDPLAAKLRERLKSDFGVVKNSKGKLGV
DCVFSTEALVYPQSDGFGAATMVTATFGFVAVSHALKKMMAKAARQG
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 chain4d79 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4d79 The Crystal Structure and Small-Angle X-Ray Analysis of Csdl/Tcda Reveal a New tRNA Binding Motif in the Moeb/E1 Superfamily.
Resolution1.768 Å
Binding residue
(original residue number in PDB)		G37 G39 G40 I60 D61 R72 Q73 K85 F108 V109 D130 P134
Binding residue
(residue number reindexed from 1)		G36 G38 G39 I59 D60 R71 Q72 K84 F107 V108 D129 P133
Annotation score4
Enzymatic activity
Enzyme Commision number 6.1.-.-
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008641 ubiquitin-like modifier activating enzyme activity
GO:0016874 ligase activity
GO:0030955 potassium ion binding
GO:0031402 sodium ion binding
GO:0042803 protein homodimerization activity
GO:0061503 tRNA threonylcarbamoyladenosine dehydratase
Biological Process
GO:0061504 cyclic threonylcarbamoyladenosine biosynthetic process
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4d79, PDBe:4d79, PDBj:4d79
PDBsum4d79
PubMed25897750
UniProtQ46927|TCDA_ECOLI tRNA threonylcarbamoyladenosine dehydratase (Gene Name=tcdA)

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