Structure of PDB 4iz6 Chain B Binding Site BS02

Receptor Information
>4iz6 Chain B (length=612) 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
VQLLNDSGEHNLQDAINHPAEDFTATPSPADEVAYFQLSGTGTPKLIPRT
HNDYYYSVRRSVEICQFTQQTRYLCAIPAAHNYAMSSPGSLGVFLAGGTV
VLAADPSATLCFPLIEKHQVNVTALVPPAVSLWLQALIEGESRAQLASLK
LLQVGGARLSATLAARIPAEIGCQLQQVFGMAEGLVNYTRLDDSAEKIIH
TQGYPMCPDDEVWVADAEGNPLPQGEVGRLMTRGPYTFRGYYKSPQHNAS
AFDANGFYCSGDLISIDPEGYITVQGREKDQINRGGEKIAAEEIENLLLR
HPAVIYAALVSMEDELMGEKSCAYLVVKEPLRAVQVRRFLREQGIAEFKL
PDRVECVDSLPLTAVGKVDKKQLRQWLASRASAGRASIPASKAALREVIL
PLLDESDEPFDDDNLIDYGLDSVRMMALAARWRKVHGDIDFVMLAKNPTI
DAWWKLLSREVK
Ligand information
Ligand ID1HZ
InChIInChI=1S/C18H22N6O7S/c19-16-12-17(21-7-20-16)24(8-22-12)18-15(28)14(27)11(31-18)6-23-32(29,30)5-4-9-2-1-3-10(25)13(9)26/h1-3,7-8,11,14-15,18,23,25-28H,4-6H2,(H2,19,20,21)/t11-,14-,15-,18-/m1/s1
InChIKeyJESVQFVPCGDKBX-XKLVTHTNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)O)O)CCS(=O)(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
ACDLabs 12.01O=S(=O)(NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCc4cccc(O)c4O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)CCc4cccc(O)c4O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)O)O)CCS(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)CCc4cccc(O)c4O)[C@@H](O)[C@H]3O
FormulaC18 H22 N6 O7 S
Name5'-deoxy-5'-({[2-(2,3-dihydroxyphenyl)ethyl]sulfonyl}amino)adenosine
ChEMBL
DrugBank
ZINCZINC000095920671
PDB chain4iz6 Chain B Residue 701 [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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PDB4iz6 Structure determination of the functional domain interaction of a chimeric nonribosomal peptide synthetase from a challenging crystal with noncrystallographic translational symmetry.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		N235 Y236 S240 G309 A310 R311 V331 F332 G333 D415 K441
Binding residue
(residue number reindexed from 1)		N232 Y233 S237 G306 A307 R308 V328 F329 G330 D412 K438
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 S207 H231 A332 E333 N433 K438 K517
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
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4iz6, PDBe:4iz6, PDBj:4iz6
PDBsum4iz6
PubMed23897471
UniProtP0ADI4|ENTB_ECOLI Enterobactin synthase component B (Gene Name=entB);
P10378|ENTE_ECOLI Enterobactin synthase component E (Gene Name=entE)

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