Structure of PDB 7b6n Chain B Binding Site BS01

Receptor Information
>7b6n Chain B (length=477) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RNLRDLLAPWVPDAPSRALREMTLDSRVAAAGDLFVAVVGADGRRYIPQA
IAQGVAAIIAEAKDEATDGEIREMHGVPVIYLSQLNERLSALAGRFYHEP
SDNLRLVGVTGTNGKTTTTQLLAQWSQLLGEISAVMGTVGNGLLGKVIPG
SAVDVQHELAGLVDQGATFCAMEVSSHGLVQHRVAALKFAASVFTNLSDM
EHYEAAKWLLYSEHHCGQAIINADDEVGRRWLAKLPDAVAVSMEDHINPN
CHGRWLKATEVNYHDSGATIRFSSSWGDGEIESHLMGAFNVSNLLLALAT
LLALGYPLADLLKTAARLQPVCGRMEVFTAPGKPTVVVDYAHTPDALEKA
LQAARLHCAGKLWCVFGCGGDRDKGKRPLMGAIAEEFADVAVVTDDNPRT
EEPRAIINDILAGMLDAGHAKVMEGRAEAVTCAVMQAKENDVVLVAGKGH
EDYQIVGNQRLDYSDRVTVARLLGVIA
Ligand information
Ligand IDSYZ
InChIInChI=1S/C13H14N2O3S/c1-9-3-2-4-10(7-9)12(17)14-5-6-15-11(16)8-19-13(15)18/h2-4,7H,5-6,8H2,1H3,(H,14,17)
InChIKeyLNKJOLQQLIVVPE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 2.0.7		Cc1cccc(c1)C(=O)NCCN2C(=O)CSC2=O
FormulaC13 H14 N2 O3 S
NameN-(2-(2,4-dioxothiazolidin-3-yl)ethyl)-3-methylbenzamide;
~{N}-[2-[2,4-bis(oxidanylidene)-1,3-thiazolidin-3-yl]ethyl]-3-methyl-benzamide
ChEMBL
DrugBank
ZINC
PDB chain7b6n Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7b6n Crystal structure of MurE from E.coli
Resolution1.79 Å
Binding residue
(original residue number in PDB)		G113 T115 L189 F199 S202 F204 H232 C234 I239 W249
Binding residue
(residue number reindexed from 1)		G108 T110 L179 F189 S192 F194 H214 C216 I221 W231
Annotation score1
Enzymatic activity
Enzyme Commision number 6.3.2.13: UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008765 UDP-N-acetylmuramoylalanyl-D-glutamate-2,6-diaminopimelate ligase activity
GO:0016874 ligase activity
GO:0016881 acid-amino acid ligase activity
Biological Process
GO:0008360 regulation of cell shape
GO:0009058 biosynthetic process
GO:0009252 peptidoglycan biosynthetic process
GO:0051301 cell division
GO:0071555 cell wall organization
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7b6n, PDBe:7b6n, PDBj:7b6n
PDBsum7b6n
PubMed
UniProtP22188|MURE_ECOLI UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase (Gene Name=murE)

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