Structure of PDB 7b6i Chain B Binding Site BS01

Receptor Information
>7b6i Chain B (length=476) 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
SAVDVQHELAGLVDQGATFCAMEVSSHGLVQHRVAALKFAASVFTNLDME
HYEAAKWLLYSEHHCGQAIINADDEVGRRWLAKLPDAVAVSMEDHINPNC
HGRWLKATEVNYHDSGATIRFSSSWGDGEIESHLMGAFNVSNLLLALATL
LALGYPLADLLKTAARLQPVCGRMEVFTAPGKPTVVVDYAHTPDALEKAL
QAARLHCAGKLWCVFGCGGDRDKGKRPLMGAIAEEFADVAVVTDDNPRTE
EPRAIINDILAGMLDAGHAKVMEGRAEAVTCAVMQAKENDVVLVAGKGHE
DYQIVGNQRLDYSDRVTVARLLGVIA
Ligand information
Ligand IDSZE
InChIInChI=1S/C10H12FN3O/c1-13-5-6-14(7-9(13)15)10-8(11)3-2-4-12-10/h2-4H,5-7H2,1H3
InChIKeyLOFSFVFRUNIULW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCN(CC1=O)c2c(cccn2)F
CACTVS 3.385CN1CCN(CC1=O)c2ncccc2F
OpenEye OEToolkits 2.0.7CN1CC[N@](CC1=O)c2c(cccn2)F
FormulaC10 H12 F N3 O
Name4-(3-fluoranylpyridin-2-yl)-1-methyl-piperazin-2-one;
4-(3-fluoropyridin-2-yl)-1-methylpiperazin-2-one
ChEMBL
DrugBank
ZINCZINC000267774015
PDB chain7b6i 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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PDB7b6i Crystal structure of MurE from E.coli
Resolution2.069 Å
Binding residue
(original residue number in PDB)		S202 K225 W226 Y229 I239 W249
Binding residue
(residue number reindexed from 1)		S192 K206 W207 Y210 I220 W230
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:7b6i, PDBe:7b6i, PDBj:7b6i
PDBsum7b6i
PubMed
UniProtP22188|MURE_ECOLI UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase (Gene Name=murE)

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