Structure of PDB 3zcn Chain B Binding Site BS01

Receptor Information
>3zcn Chain B (length=369) Species: 70863 (Shewanella oneidensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EWQAEQAYNHLPPLPLDSKLAELAETLPILKACIPARAALAELKQAGELL
PNQGLLINLLPLLEAQGSSEIENIVTTTDKLFQYAQEDSQADPMTKEALR
YRTALYQCFTQLSNRPLCVTTALEICSTIKSVQMDVRKVPGTSLTNQATG
EVIYTPPAGESVIRDLLSNWEAFLHNQDDVDPLIKMAMAHYQFEAIHPFI
DGNGRTGRVLNILYLIDQQLLSAPILYLSRYIVAHKQDYYRLLLNVTTQQ
EWQPWIIFILNAVEQTAKWTTHKIAAARELIAHTTEYVRQQLPKIYSHEL
VQVIFEQPYCRIQNLVESGLAKRQTASVYLKQLCDIGVLEEVQSGKEKLF
VHPKFVTLMTKDSNQFSRY
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 chain3zcn Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zcn Conserved Inhibitory Mechanism and Competent ATP Binding Mode for Adenylyltransferases with Fic Fold.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		E73 L145 E195 H198 D202 G203 N204 G205 R206 Y240 Y241 L244 L245
Binding residue
(residue number reindexed from 1)		E72 L144 E194 H197 D201 G202 N203 G204 R205 Y239 Y240 L243 L244
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.7.108: protein adenylyltransferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
GO:0042803 protein homodimerization activity
GO:0070733 AMPylase activity
Biological Process
GO:0018117 protein adenylylation
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3zcn, PDBe:3zcn, PDBj:3zcn
PDBsum3zcn
PubMed23738009
UniProtQ8E9K5|SOFIC_SHEON Protein adenylyltransferase SoFic (Gene Name=fic)

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