Structure of PDB 9bn9 Chain A Binding Site BS03

Receptor Information
>9bn9 Chain A (length=431) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADYQGKNVVIIGLGLTGLSCVDFFLARGVTPRVMDTRMTPPGLDKLPEAV
ERHTGSLNDEWLMAADLIVASPGIALAHPSLSAAADAGIEIVGDIELFCR
EAQAPIVAITGSNGKSTVTTLVGEMAKAAGVNVGVGGNIGLPALMLLDDE
CELYVLELSSFQLETTSSLQAVAATILNVTEDHMDRYPFGLQQYRAAKLR
IYENAKVCVVNADDALTMPIRRCVSFGVNMGDYHLNHETWLRVKGEKVLN
VKEMKLSGQHNYTNALAALALADAAGLPRASSLKALTTFTGLPHRFEVVL
EHNGVRWINDSKATNVGSTEAALNGLHVDGTLHLLLGGDGKSADFSPLAR
YLNGDNVRLYCFGRDGAQLAALRPEVAEQTETMEQAMRLLAPRVQPGDMV
LLSPACASLDQFKNFEQRGNEFARLAKELGG
Ligand information
Ligand IDA1AQS
InChIInChI=1S/C13H12N6OS/c1-8(20)15-9-2-4-10(5-3-9)21-12-7-6-11-16-17-13(14)19(11)18-12/h2-7H,1H3,(H2,14,17)(H,15,20)
InChIKeyDDVAGHQEXKJINC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)Nc1ccc(Sc2ccc3nnc(N)n3n2)cc1
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc(cc1)Sc2ccc3nnc(n3n2)N
ACDLabs 12.01CC(=O)Nc1ccc(cc1)Sc1ccc2nnc(N)n2n1
FormulaC13 H12 N6 O S
NameN-(4-{[(4S)-3-amino[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}phenyl)acetamide
ChEMBL
DrugBank
ZINC
PDB chain9bn9 Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9bn9 Crystal Structure of UDP-N-acetylmuramoylalanine--D-glutamate ligase (MurD) from E. coli in complex with UMA and two inhibitor A19 molecules
Resolution1.23 Å
Binding residue
(original residue number in PDB)		F189 Q192 Q193
Binding residue
(residue number reindexed from 1)		F189 Q192 Q193
Annotation score1
Enzymatic activity
Enzyme Commision number 6.3.2.9: UDP-N-acetylmuramoyl-L-alanine--D-glutamate ligase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008764 UDP-N-acetylmuramoylalanine-D-glutamate ligase activity
GO:0016874 ligase activity
GO:0016881 acid-amino acid ligase activity
GO:0042802 identical protein binding
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:9bn9, PDBe:9bn9, PDBj:9bn9
PDBsum9bn9
PubMed
UniProtP14900|MURD_ECOLI UDP-N-acetylmuramoylalanine--D-glutamate ligase (Gene Name=murD)

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