Structure of PDB 3tle Chain B Binding Site BS01

Receptor Information
>3tle Chain B (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
IIANPKIIIGYSDTTALLAGIYAKTGLITFYGPALIPSFGEHPPLVDITY
ESFIKILTRKQSGIYTYTLPEKWSDESINWNENKILRPKKLYKNNCAFYG
SGKVEGRVIGGNLNTLTGIWGSEWMPEIRNGDILFIEDSRKSIATVERLF
SMLKLNRVFDKVSAIILGKHELFDCAGSKRRPYEVLTEVLDGKQIPVLDG
FDCSHTHPMLTLPLGVKLAIDFDNKNISITEQYLS
Ligand information
Ligand IDGSU
InChIInChI=1S/C15H21N7O9S/c16-6(1-2-8(23)24)14(27)21-32(28,29)30-3-7-10(25)11(26)15(31-7)22-5-20-9-12(17)18-4-19-13(9)22/h4-7,10-11,15,25-26H,1-3,16H2,(H,21,27)(H,23,24)(H2,17,18,19)/t6-,7+,10+,11+,15+/m0/s1
InChIKeyYBRKRYFZKHICLS-WERHYGNASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CCC(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCC(O)=O)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CCC(=O)O)N)O)O)N
CACTVS 3.341N[CH](CCC(O)=O)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=C(O)CCC(N)C(=O)NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H21 N7 O9 S
NameO5'-(L-GLUTAMYL-SULFAMOYL)-ADENOSINE
ChEMBLCHEMBL1163071
DrugBank
ZINCZINC000014967046
PDB chain3tle Chain B Residue 400 [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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PDB3tle Structure and function of a serine carboxypeptidase adapted for degradation of the protein synthesis antibiotic microcin C7.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		G91 G92 S118 D119 W186 N220 R246 K247 E277 H311
Binding residue
(residue number reindexed from 1)		G85 G86 S112 D113 W180 N214 R240 K241 E271 H305
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0042802 identical protein binding
Biological Process
GO:0030153 bacteriocin immunity

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3tle, PDBe:3tle, PDBj:3tle
PDBsum3tle
PubMed22388748
UniProtQ47511|MCCF_ECOLX Microcin C7 self-immunity protein MccF (Gene Name=mccF)

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