Structure of PDB 7b9e Chain A Binding Site BS01

Receptor Information
>7b9e Chain A (length=480) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RNLRDLLAPWVPDAPSRALREMTLDSRVAAAGDLFVAVVGHQADGRRYIP
QAIAQGVAAIIAEAKDEATDGEIREMHGVPVIYLSQLNERLSALAGRFYH
EPSDNLRLVGVTGTNGKTTTTQLLAQWSQLLGEISAVMGTVGNGLLGKVI
PGSAVDVQHELAGLVDQGATFCAMEVSSHGLVQHRVAALKFAASVFTNLS
GDMEHYEAAKWLLYSEHHCGQAIINADDEVGRRWLAKLPDAVAVSMEDHI
NPNCHGRWLKATEVNYHDSGATIRFSSSWGDGEIESHLMGAFNVSNLLLA
LATLLALGYPLADLLKTAARLQPVCGRMEVFTAPGKPTVVVDYAHTPDAL
EKALQAARLHCAGKLWCVFGCGGDRDKGKRPLMGAIAEEFADVAVVTDDN
PRTEEPRAIINDILAGMLDAGHAKVMEGRAEAVTCAVMQAKENDVVLVAG
KGHEDYQIVGNQRLDYSDRVTVARLLGVIA
Ligand information
Ligand IDJHP
InChIInChI=1S/C10H14ClN3O/c1-14-6-8(11)9(13-14)10(15)12-7-4-2-3-5-7/h6-7H,2-5H2,1H3,(H,12,15)
InChIKeyAEWMHZKRUKXXFH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cn1cc(c(n1)C(=O)NC2CCCC2)Cl
ACDLabs 12.01C2(NC(c1c(cn(C)n1)Cl)=O)CCCC2
CACTVS 3.385Cn1cc(Cl)c(n1)C(=O)NC2CCCC2
FormulaC10 H14 Cl N3 O
Name4-chloro-N-cyclopentyl-1-methyl-1H-pyrazole-3-carboxamide
ChEMBLCHEMBL1360349
DrugBank
ZINCZINC000000467615
PDB chain7b9e Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7b9e Crystal structure of MurE from E.coli
Resolution2.12 Å
Binding residue
(original residue number in PDB)		L189 S202 L228 Y229 H232 C234 W249
Binding residue
(residue number reindexed from 1)		L181 S194 L213 Y214 H217 C219 W234
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:7b9e, PDBe:7b9e, PDBj:7b9e
PDBsum7b9e
PubMed
UniProtP22188|MURE_ECOLI UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase (Gene Name=murE)

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