Structure of PDB 7b9w Chain BBB Binding Site BS01

Receptor Information
>7b9w Chain BBB (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 IDT4H
InChIInChI=1S/C12H11ClN2O3S/c13-9-3-1-2-8(6-9)11(17)14-4-5-15-10(16)7-19-12(15)18/h1-3,6H,4-5,7H2,(H,14,17)
InChIKeyCWILDSFKHIQHCJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)C(=O)NCCN2C(=O)CSC2=O
CACTVS 3.385Clc1cccc(c1)C(=O)NCCN2C(=O)CSC2=O
FormulaC12 H11 Cl N2 O3 S
Name3-Chloro-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]benzamide;
~{N}-[2-[2,4-bis(oxidanylidene)-1,3-thiazolidin-3-yl]ethyl]-3-chloranyl-benzamide
ChEMBL
DrugBank
ZINC
PDB chain7b9w Chain BBB Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7b9w Crystal structure of MurE from E.coli
Resolution1.82 Å
Binding residue
(original residue number in PDB)		G113 L189 F199 S202 F204 K225 H232 C234 W249
Binding residue
(residue number reindexed from 1)		G108 L179 F189 S192 F194 K207 H214 C216 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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7b9w, PDBe:7b9w, PDBj:7b9w
PDBsum7b9w
PubMed
UniProtP22188|MURE_ECOLI UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase (Gene Name=murE)

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