Structure of PDB 3a8t Chain A Binding Site BS01

Receptor Information
>3a8t Chain A (length=289) Species: 3486 (Humulus lupulus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKEKLLVLMGATGTGKSRLSIDLAAHFPLEVINSDKMQVYKGLDITTNKI
SVPDRGGVPHHLLGEVDPARGELTPADFRSLAGKAVSEITGRRKLPVLVG
GSNSFIHALLVDRFDSSGPELRYDCCFLWVDVSVKVLTDYLAKRVDDMLE
LGMFDELAEFYSPEDEDHDEDSATRTGLRKAIGVPEFDRYFEKFRPGDVE
GEDPGRDRVRRGAFEEAVRAIKENTCHLAKRQIGKILRLKGAGWDLRRLD
ATESFRAAMTSDSGEKCTEIWEKQVLEPSVKIVSRFLDE
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 chain3a8t Chain A Residue 800 [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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PDB3a8t Crystal structure and substrate specificity of plant adenylate isopentenyltransferase from Humulus lupulus: distinctive binding affinity for purine and pyrimidine nucleotides
Resolution2.37 Å
Binding residue
(original residue number in PDB)		D62 K63 M64 T74 G128 S129 S131 K220 A221 I222 L268
Binding residue
(residue number reindexed from 1)		D35 K36 M37 T47 G101 S102 S104 K180 A181 I182 L228
Annotation score5
Binding affinityMOAD: Ka=764000M^-1
Enzymatic activity
Enzyme Commision number 2.5.1.112: adenylate dimethylallyltransferase (ADP/ATP-dependent).
2.5.1.27: adenylate dimethylallyltransferase (AMP-dependent).
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0009824 AMP dimethylallyltransferase activity
GO:0016740 transferase activity
GO:0052381 tRNA dimethylallyltransferase activity
GO:0052622 ATP/ADP dimethylallyltransferase activity
Biological Process
GO:0006400 tRNA modification
GO:0009691 cytokinin biosynthetic process
GO:0034265 isopentenyl adenine biosynthetic process
Cellular Component
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3a8t, PDBe:3a8t, PDBj:3a8t
PDBsum3a8t
PubMed20007608
UniProtQ5GHF7|IPT_HUMLU Adenylate isopentenyltransferase (Gene Name=AIPT)

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