Structure of PDB 3rg2 Chain F Binding Site BS01

Receptor Information
>3rg2 Chain F (length=604) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIPFTRWPEEFARRYREKGYWQDLPLTDILTRHAASDSIAVIDGERQLSY
RELNQAADNLACSLRRQGIKPGETALVQLGNVAELYITFFALLKLGVAPV
LALFSHQRSELNAYASQIEPALLIADRQHALFSGDDFLNTFVTEHSSIRV
VQLLNDSGEHNLQDAINHPAEDFTATPSPADEVAYFQLSGGTTGTPKLIP
RTHNDYYYSVRRSVEICQFTQQTRYLCAIPAAHNYAMSSPGSLGVFLAGG
TVVLAADPSATLCFPLIEKHQVNVTALVPPAVSLWLQALIEGESRAQLAS
LKLLQVGGARLSATLAARIPAEIGCQLQQVFGMAEGLVNYTRLDDSAEKI
IHTQGYPMCPDDEVWVADAEGNPLPQGEVGRLMTRGPYTFRGYYKSPQHN
ASAFDANGFYCSGDLISIDPEGYITVQGREKDQINRGGEKIAAEEIENLL
LRHPAVIYAALVSMEDELMGEKSCAYLVVKEPLRAVQVRRFLREQGIAEF
KLPDRVECVDSLPLTAVGKVDKKQLRQWLASRASAPASKAALREVILPLL
DESDEPFDDDNLIDYGLDSVRMMALAARWRKVHGDIDFVMLAKNPTIDAW
WKLL
Ligand information
Ligand IDSVS
InChIInChI=1S/C18H22N6O6S/c19-16-13-17(21-8-20-16)24(9-22-13)18-15(27)14(26)12(30-18)7-23-31(28,29)6-5-10-3-1-2-4-11(10)25/h1-4,8-9,12,14-15,18,23,25-27H,5-7H2,(H2,19,20,21)/t12-,14-,15-,18-/m1/s1
InChIKeyNIEGSPNRJDKALY-SCFUHWHPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(c(c1)CCS(=O)(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)CCc4ccccc4O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.2c1ccc(c(c1)CCS(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)O
ACDLabs 12.01O=S(=O)(NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCc4ccccc4O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)CCc4ccccc4O)[C@@H](O)[C@H]3O
FormulaC18 H22 N6 O6 S
Name5'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine
ChEMBL
DrugBank
ZINCZINC000095920813
PDB chain3rg2 Chain F Residue 698 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3rg2 Structural and Functional Investigation of the Intermolecular Interaction between NRPS Adenylation and Carrier Protein Domains.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		N235 Y236 G309 A310 V331 F332 G333 M334 A335 D415 V427
Binding residue
(residue number reindexed from 1)		N234 Y235 G308 A309 V330 F331 G332 M333 A334 D414 V426
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) S190 S210 H234 A335 E336 N436 K441 K520
Catalytic site (residue number reindexed from 1) S189 S209 H233 A334 E335 N435 K440 K519
Enzyme Commision number 3.3.2.1: isochorismatase.
6.2.1.71: 2,3-dihydroxybenzoate--[aryl-carrier protein] ligase.
6.3.2.14: enterobactin synthase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008668 2,3-dihydroxybenzoate--[aryl-carrier protein] ligase
GO:0016746 acyltransferase activity
GO:0016874 ligase activity
GO:0016877 ligase activity, forming carbon-sulfur bonds
GO:0047527 2,3-dihydroxybenzoate-serine ligase activity
Biological Process
GO:0009239 enterobactin biosynthetic process
GO:0019290 siderophore biosynthetic process
Cellular Component
GO:0005829 cytosol
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3rg2, PDBe:3rg2, PDBj:3rg2
PDBsum3rg2
PubMed22365602
UniProtP0ADI4|ENTB_ECOLI Enterobactin synthase component B (Gene Name=entB);
P10378|ENTE_ECOLI Enterobactin synthase component E (Gene Name=entE)

[Back to BioLiP]