Structure of PDB 4iiy Chain A Binding Site BS01

Receptor Information
>4iiy Chain A (length=335) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLLAAPLAVGDTIGFFSSSAPATVTAKNRFFRGVEFLQRKGFKLVSGKLT
GKTDFYRSGTIKERAQEFNELVYNPDITCIMSTIGGDNSNSLLPFLDYDA
IIANPKIIIGYADTTALLAGIYAKTGLITFYGPALIPSFGEHPPLVDITY
ESFIKILTRKQSGIYTYTLPEKWSDESINWNENKILRPKKLYKNNCAFYG
SGKVEGRVIGGNLNTLTGIWGSEWMPEIRNGDILFIEDSRKSIATVERLF
SMLKLNRVFDKVSAIILGKHELFDCAGSKRRPYEVLTEVLDGKQIPVLDG
FDCSHTHPMLTLPLGVKLAIDFDNKNISITEQYLS
Ligand information
Ligand ID1EI
InChIInChI=1S/C15H20N6O10S/c16-6(1-2-8(22)23)13(26)20-32(28,29)30-3-7-10(24)11(25)15(31-7)21-5-19-9-12(21)17-4-18-14(9)27/h4-7,10-11,15,24-25H,1-3,16H2,(H,20,26)(H,22,23)(H,17,18,27)/t6-,7+,10+,11+,15+/m0/s1
InChIKeyCVAFSXWGULKSTF-WERHYGNASA-N
SMILES
SoftwareSMILES
CACTVS 3.370N[C@@H](CCC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC=Nc23
CACTVS 3.370N[CH](CCC(O)=O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC=Nc23
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CCC(=O)O)N)O)O)N=CNC2=O
ACDLabs 12.01O=C(O)CCC(N)C(=O)NS(=O)(=O)OCC3OC(n2cnc1c2N=CNC1=O)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CCC(=O)O)N)O)O)N=CNC2=O
FormulaC15 H20 N6 O10 S
Name5'-O-(L-alpha-glutamylsulfamoyl)inosine
ChEMBLCHEMBL3596584
DrugBank
ZINCZINC000095920935
PDB chain4iiy Chain A Residue 401 [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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PDB4iiy Structure of MccF with substrate analogs
Resolution1.2 Å
Binding residue
(original residue number in PDB)		G91 G92 A118 D119 W186 N218 N220 K247 E277 H311
Binding residue
(residue number reindexed from 1)		G85 G86 A112 D113 W180 N212 N214 K241 E271 H305
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.-.-
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0042802 identical protein binding
Biological Process
GO:0030153 bacteriocin immunity

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Molecular Function
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Biological Process
External links
PDB RCSB:4iiy, PDBe:4iiy, PDBj:4iiy
PDBsum4iiy
PubMed
UniProtQ47511|MCCF_ECOLX Microcin C7 self-immunity protein MccF (Gene Name=mccF)

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