Structure of PDB 4iix Chain A Binding Site BS01

Receptor Information
>4iix Chain A (length=338) 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
FDCSHTHPMLTLPLGVKLAIDFDNKNISITEQYLSTEK
Ligand information
Ligand ID1EG
InChIInChI=1S/C15H21N7O10S/c16-5(1-2-7(23)24)12(27)21-33(29,30)31-3-6-9(25)10(26)14(32-6)22-4-18-8-11(22)19-15(17)20-13(8)28/h4-6,9-10,14,25-26H,1-3,16H2,(H,21,27)(H,23,24)(H3,17,19,20,28)/t5-,6+,9+,10+,14+/m0/s1
InChIKeyOSXZSDHEDNMZPJ-UFIIOMENSA-N
SMILES
SoftwareSMILES
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)NC(=NC2=O)N
ACDLabs 12.01O=C(O)CCC(N)C(=O)NS(=O)(=O)OCC3OC(n1cnc2c1NC(=NC2=O)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CCC(=O)O)N)O)O)NC(=NC2=O)N
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)N=C(N)Nc23
CACTVS 3.370N[CH](CCC(O)=O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)N=C(N)Nc23
FormulaC15 H21 N7 O10 S
Name5'-O-(L-alpha-glutamylsulfamoyl)guanosine
ChEMBLCHEMBL3596585
DrugBank
ZINCZINC000095920936
PDB chain4iix Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4iix Structure of MccF with substrate analogs
Resolution1.229 Å
Binding residue
(original residue number in PDB)		G91 G92 A118 D119 W186 N220 K247 E277 H311
Binding residue
(residue number reindexed from 1)		G85 G86 A112 D113 W180 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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4iix, PDBe:4iix, PDBj:4iix
PDBsum4iix
PubMed
UniProtQ47511|MCCF_ECOLX Microcin C7 self-immunity protein MccF (Gene Name=mccF)

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