Structure of PDB 4q85 Chain A Binding Site BS01

Receptor Information
>4q85 Chain A (length=559) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALEDSIARFQQKLSDLGFQIEEASWLNPVPNVWSVHIRDKECALCFTNGK
GATKKAALASALGEYFERLSTNYFFADFWLGETIANGPFVHYPNEKWFPL
TENDDVPEGLLDDRLRAFYDPENELTGSMLIDLQSGNEDRGICGLPFTRQ
SDNQTVYIPMNIIGNLYVSNGMSAGNTRNEARVQGLSEVFERYVKNRIIA
ESISLPEIPADVLARYPAVVEAIETLEAEGFPIFAYDGSLGGQYPVICVV
LFNPANGTCFASFGAHPDFGVALERTVTELFTPPTFDDEEVAEHTNLETH
FIDSSGLISWDLFKQDADYPFVDWNFSGTTEEEFATLMAIFNKEDKEVYI
ADYEHLGVYACRIIVPGMSDIYPAEDLWLANNSMGSHLRETILSLPGSEW
EKEDYLNLIEQLDEEGFDDFTRVRELLGLATGSDNGWYTLRIGELKAMLA
LAGGDLEQALVWTEWTMEFNSSVFSPERANYYRCLQTLLLLAQEEDRQPL
QYLNAFVRMYGADAVEAASAAMSGEAAFYGLQPVDSDLHAFAAHQSLLKA
YEKLQRAKA
Ligand information
Ligand IDAPC
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
InChIKeyCAWZRIXWFRFUQB-IOSLPCCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O)OP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)C[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
FormulaC11 H18 N5 O12 P3
NameDIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER;
ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL132722
DrugBankDB02596
ZINCZINC000008295117
PDB chain4q85 Chain A 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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PDB4q85 Discovery of a new ATP-binding motif involved in peptidic azoline biosynthesis.
Resolution3.29 Å
Binding residue
(original residue number in PDB)		K61 A70 S71 G74 E75 E78 S184 A185 Q195 E199 R203 R286
Binding residue
(residue number reindexed from 1)		K50 A59 S60 G63 E64 E67 S173 A174 Q184 E188 R192 R275
Annotation score3
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:4q85, PDBe:4q85, PDBj:4q85
PDBsum4q85
PubMed25129028
UniProtP75838|YCAO_ECOLI Ribosomal protein S12 methylthiotransferase accessory factor YcaO (Gene Name=ycaO)

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