Structure of PDB 8k5t Chain B Binding Site BS01

Receptor Information
>8k5t Chain B (length=524) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPFTRWPEEFARRYREKGYWQDLPLTDILTRHAASDSIAVIDGERQLSYR
ELNQAADNLACSLRRQGIKPGETALVQLGNVAELYITFFALLKLGVAPVL
ALFSHQRSELNAYASQIEPALLIADRQHALFSGDDFLNTFVTEHSSIRVV
QLLNDSGEHNLQDAINHPAEDFTATPSPADEVAYFQLSGGTTGTPKLIPR
THNDYYYSVRRSVEICQFTQQTRYLCAIPAAHGYAMSSPGSLGVFLAGGT
VVLAADPSATLCFPLIEKHQVNVTALVPPAVSLWLQALIEGESRAQLASL
KLLQVGGARLSATLAARIPAEIGCQLQQVFGMAEGLVNYTRLDDSAEKII
HTQGYPMCPDDEVWVADAEGNPLPQGEVGRLMTRGPYTFRGYYKSPQHNA
SAFDANGFYCSGDLISIDPEGYITVQGREKDQINRGGEKIAAEEIENLLL
RHPAVIYAALVSMEDELMGEKSCAYLVVKEPLRAVQVRRFLREQGIAEFK
LPDRVECVDSLPLTKVDKKQLRQW
Ligand information
Ligand IDVQ5
InChIInChI=1S/C18H19ClN6O7S/c1-8-9(3-2-4-10(8)19)17(28)24-33(29,30)31-5-11-13(26)14(27)18(32-11)25-7-23-12-15(20)21-6-22-16(12)25/h2-4,6-7,11,13-14,18,26-27H,5H2,1H3,(H,24,28)(H2,20,21,22)/t11-,13-,14-,18-/m1/s1
InChIKeyNHHJUHWTWOXCDU-XWXWGSFUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(cccc1Cl)C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
OpenEye OEToolkits 2.0.7Cc1c(cccc1Cl)C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385Cc1c(Cl)cccc1C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
CACTVS 3.385Cc1c(Cl)cccc1C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
FormulaC18 H19 Cl N6 O7 S
Name[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-(3-chloranyl-2-methyl-phenyl)carbonylsulfamate
ChEMBL
DrugBank
ZINC
PDB chain8k5t Chain B 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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PDB8k5t Reprogrammed aryl acid adenylation domain with an enlarged substrate binding pocket
Resolution2.8 Å
Binding residue
(original residue number in PDB)		H234 G235 Y236 S240 G309 A310 R311 V331 F332 G333 M334 A335 D415 V427 K441
Binding residue
(residue number reindexed from 1)		H232 G233 Y234 S238 G307 A308 R309 V329 F330 G331 M332 A333 D413 V425 K439
Annotation score2
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
Cellular Component
GO:0005829 cytosol
GO:0016020 membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8k5t, PDBe:8k5t, PDBj:8k5t
PDBsum8k5t
PubMed
UniProtP10378|ENTE_ECOLI Enterobactin synthase component E (Gene Name=entE)

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