Structure of PDB 3rg2 Chain G Binding Site BS02

Receptor Information
>3rg2 Chain G (length=602) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIPFTRWPEEFARRYREKGYWQDLPLTDILTRHAASDSIAVIDGERQLSY
RELNQAADNLACSLRRQIKPGETALVQLGNVAELYITFFALLKLGVAPVL
ALFSHQRSELNAYASQIEPALLIADRQHALFSGDDFLNTFVTEHSSIRVV
QLLNDSGEHNLQDAINHPAEDFTATPSPADEVAYFQLSGGTTGTKLIPRT
HNDYYYSVRRSVEICQFTQQTRYLCAIPAAHNYAMSSPGSLGVFLAGGTV
VLAADPSATLCFPLIEKHQVNVTALVPPAVSLWLQALIEGESRAQLASLK
LLQVGGARLSATLAARIPAEIGCQLQQVFGMAEGLVNYTRLDDSAEKIIH
TQGYPMCPDDEVWVAEGNPLPQGEVGRLMTRGPYTFRGYYKSPQHNASAF
DANGFYCSGDLISIDPEGYITVQGREKDQINRGGEKIAAEEIENLLLRHP
AVIYAALVSMEDELMGEKSCAYLVVKEPLRAVQVRRFLREQGIAEFKLPD
RVECVDSLPLTAVGKVDKKQLRQWLASRASAGIPASKAALREVILPLLDE
SDEPFDDDNLIDYGLDSVRMMALAARWRKVHGDIDFVMLAKNPTIDAWWK
LL
Ligand information
Ligand IDPNS
InChIInChI=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
InChIKeyJDMUPRLRUUMCTL-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
FormulaC11 H23 N2 O7 P S
Name4'-PHOSPHOPANTETHEINE
ChEMBL
DrugBankDB03912
ZINC
PDB chain3rg2 Chain J Residue 991 [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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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)		P231 H234 V279 G438 G439
Binding residue
(residue number reindexed from 1)		P228 H231 V276 G433 G434
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S190 S210 H234 A335 E336 N436 K441 K520
Catalytic site (residue number reindexed from 1) S188 S207 H231 A332 E333 N431 K436 K515
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

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Molecular Function
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Biological Process
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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)

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