Structure of PDB 3zec Chain B Binding Site BS01

Receptor Information
>3zec Chain B (length=371) Species: 70863 (Shewanella oneidensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHEWQAEQAYNHLPPLPLDSKLAELAETLPILKACIPARAALAELKQAGE
LLPNQGLLINLLPLLEAQGSSEIGNIVTTTDKLFQYAQEDSQADPMTKEA
LRYRTALYQCFTQLSNRPLCVTTALEICSTIKSVQMDVRKVPGTSLTNQA
TGEVIYTPPAGESVIRDLLSNWEAFLHNQDDVDPLIKMAMAHYQFEAIHP
FIDGNGRTGRVLNILYLIDQQLLSAPILYLSRYIVAHKQDYYRLLLNVTT
QQEWQPWIIFILNAVEQTAKWTTHKIAAARELIAHTTEYVRQQLPKIYSH
ELVQVIFEQPYCRIQNLVESGLAKRQTASVYLKQLCDIGVLEEVQSGKEK
LFVHPKFVTLMTKDSNQFSRY
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain3zec 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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PDB3zec Conserved Inhibitory Mechanism and Competent ATP Binding Mode for Adenylyltransferases with Fic Fold.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I72 G73 E195 H198 G203 N204 G205 R206 R209 Y240 Y241 L244 L245
Binding residue
(residue number reindexed from 1)		I73 G74 E196 H199 G204 N205 G206 R207 R210 Y241 Y242 L245 L246
Annotation score3
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:3zec, PDBe:3zec, PDBj:3zec
PDBsum3zec
PubMed23738009
UniProtQ8E9K5|SOFIC_SHEON Protein adenylyltransferase SoFic (Gene Name=fic)

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