Structure of PDB 3rg2 Chain A Binding Site BS02

Receptor Information

>3rg2 Chain A (length=611) Species: 83333 (Escherichia coli K-12)

SIPFTRWPEEFARRYREKGYWQDLPLTDILTRHAASDSIAVIDGERQLSY
RELNQAADNLACSLRRQGIKPGETALVQLGNVAELYITFFALLKLGVAPV
LALFSHQRSELNAYASQIEPALLIADRQHALFSGDDFLNTFVTEHSSIRV
VQLLNDSGEHNLQDAINHPAEDFTATPSPADEVAYFQLSGGTTGTPKLIP
RTHNDYYYSVRRSVEICQFTQQTRYLCAIPAAHNYAMSSPGSLGVFLAGG
TVVLAADPSATLCFPLIEKHQVNVTALVPPAVSLWLQALIEGESRAQLAS
LKLLQVGGARLSATLAARIPAEIGCQLQQVFGMAEGLVNYTRLDDSAEKI
IHTQGYPMCPDDEVWVADAEGNPLPQGEVGRLMTRGPYTFRGYYKSPQHN
ASAFDANGFYCSGDLISIDPEGYITVQGREKDQINRGGEKIAAEEIENLL
LRHPAVIYAALVSMEDELMGEKSCAYLVVKEPLRAVQVRRFLREQGIAEF
KLPDRVECVDSLPLTAVGKVDKKQLRQWLASRASAGRASIPASKAALREV
ILPLLDESDEPFDDDNLIDYGLDSVRMMALAARWRKVHGDIDFVMLAKNP
TIDAWWKLLSR

Ligand information

• Ligand ID: PNS
• InChI: InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1
• InChIKey: JDMUPRLRUUMCTL-VIFPVBQESA-N
• SMILES:
  CACTVS 3.341: CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
  ACDLabs 10.04: O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
  OpenEye OEToolkits 1.5.0: CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
  OpenEye OEToolkits 1.5.0: CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
  CACTVS 3.341: CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
• Formula: C11 H23 N2 O7 P S
• Name: 4'-PHOSPHOPANTETHEINE
• DrugBank: DB03912
• PDB chain: 3rg2 Chain B Residue 991

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3rg2 Structural and Functional Investigation of the Intermolecular Interaction between NRPS Adenylation and Carrier Protein Domains.
• Resolution: 3.1 Å
• Binding residue (original residue number in PDB): P231 H234 V279 G438 G439
• Binding residue (residue number reindexed from 1): P230 H233 V278 G437 G438
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=4.20,Kd=63uM

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

External links

• PDB: RCSB:3rg2, PDBe:3rg2, PDBj:3rg2
• PDBsum: 3rg2
• PubMed: 22365602
• UniProt: P0ADI4|ENTB_ECOLI Enterobactin synthase component B (Gene Name=entB);
  P10378|ENTE_ECOLI Enterobactin synthase component E (Gene Name=entE)