Structure of PDB 6eac Chain D Binding Site BS03

Receptor Information
>6eac Chain D (length=475) Species: 317 (Pseudomonas syringae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKALDELVFDNRFARLGDAFSTHVLPEPIDAPRLVVASESALALLDLAPE
QSELPLFAEIFSGHKLWAEAEPRAMVYSGHQFGSYNPRLGDGRGLLLGEV
YNDAGEHWDLHLKGAGRTPYSRMGDGRAVLRSSIREFLASEALHALGIPS
SRAACVVSSNTPVWREKQEYAAMVLRLAQSHVRFGSLEYLFYTKQPEHLK
TLAEHVLTMHYPHCQEQPEPYLAMFREIVERNAELIAKWQAYGFCHGVMN
TDNMSILGITFDFGPFAFLDDFDEHFICNHSDHEGRYSFSNQVPIAQWNL
SALGQALTPFVSVEALRETIGLFLPLYQAHYLDLMRRRLGLTVAQDQDDK
LVSQLLQLMQNSGVDYTLFFRRLGDQPAAQALRALRDDFVDIKVFDDWAQ
AYQARIAAEENGTEQARKERMHAVNPLYILRNYLAQNAIEAAEKGDYEEV
RRLHQVLCTPFTEQPGMEGYAQRPP
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 chain6eac Chain D Residue 506 [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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PDB6eac Protein AMPylation by an Evolutionarily Conserved Pseudokinase.
Resolution2.269 Å
Binding residue
(original residue number in PDB)		Y77 G90 G92 R93 K113 R122 G124 D125 G126 R176 R183 N253 D262
Binding residue
(residue number reindexed from 1)		Y77 G90 G92 R93 K113 R122 G124 D125 G126 R176 R183 N253 D262
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:0046872 metal ion binding
GO:0070733 AMPylase activity
Biological Process
GO:0018117 protein adenylylation

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Molecular Function
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Biological Process
External links
PDB RCSB:6eac, PDBe:6eac, PDBj:6eac
PDBsum6eac
PubMed30270044
UniProtQ87VB1|SELO_PSESM Protein adenylyltransferase SelO (Gene Name=selO)

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