Structure of PDB 4q86 Chain H Binding Site BS01

Receptor Information
>4q86 Chain H (length=583) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQTFIPGKDAALEDSIARFQQKLSDLGFQIEEASWLNPVPNVWSVHIRDK
ECALCFTNGKGATKKAALASALGEYFERLSTNYFFADFWLGETIANGPFV
HYPNEKWFPLTENDDVPEGLLDDRLRAFYDPENELTGSMLIDLQSGNEDR
GICGLPFTRQSDNQTVYIPMNIIGNLYVSNGMSAGNTRNEARVQGLSEVF
ERYVKNRIIAESISLPEIPADVLARYPAVVEAIETLEAEGFPIFAYDGSL
GGQYPVICVVLFNPANGTCFASFGAHPDFGVALERTVTELLQGRGLKDLD
VFTPPTFDDEEVAEHTNLETHFIDSSGLISWDLFKQDADYPFVDWNFSGT
TEEEFATLMAIFNKEDKEVYIADYEHLGVYACRIIVPGMSDIYPAEDLWL
ANNSMGSHLRETILSLPGSEWEKEDYLNLIEQLDEEGFDDFTRVRELLGL
ATGSDNGWYTLRIGELKAMLALAGGDLEQALVWTEWTMEFNSSVFSPERA
NYYRCLQTLLLLAQEEDRQPLQYLNAFVRMYGADAVEAASAAMSGEAAFY
GLQPVDSDLHAFAAHQSLLKAYEKLQRAKAAFW
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain4q86 Chain H Residue 601 [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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PDB4q86 Discovery of a new ATP-binding motif involved in peptidic azoline biosynthesis.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		K9 F20 K61 A70 S71 G74 E75 E78 S184 A185 N187 Q195 R286
Binding residue
(residue number reindexed from 1)		K8 F19 K60 A69 S70 G73 E74 E77 S183 A184 N186 Q194 R285
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0047693 ATP diphosphatase activity
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4q86, PDBe:4q86, PDBj:4q86
PDBsum4q86
PubMed25129028
UniProtP75838|YCAO_ECOLI Ribosomal protein S12 methylthiotransferase accessory factor YcaO (Gene Name=ycaO)

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