Structure of PDB 4c13 Chain A Binding Site BS01

Receptor Information
>4c13 Chain A (length=490) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDASTLFKKVKVKRVLGSLEQQIDDITTDSRTAREGSIFVASVGYTVDSH
KFCQNVADQGCKLVVVNKEQSLPANVTQVVVPDTLRVASILAHTLYDYPS
HQLVTFGVTGTNGKTSIATMIHLIQRKLQKNSAYLGTNGFQINETKTKGA
NTTPETVSLTKKIKEAVDAGAESMTLEVSSHGLVLGRLRGVEFDVAIFSN
LTQDHLDFHGTMEAYGHAKSLLFSQLGEDLSKEKYVVLNNDDSFSEYLRT
VTPYEVFSYGIDEEAQFMAKNIQESLQGVSFDFVTPFGTYPVKSPYVGKF
NISNIMAAMIAVWSKGTSLETIIKAVENLEPVEGRLEVLDPSLPIDLIID
YAHTADGMNKLIDAVQPFVKQKLIFLVGMAGERDLTKTPEMGRVACRADY
VIFTPDNPANDDPKMLTAELAKGATHQNYIEFDDRAEGIKHAIDIAEPGD
TVVLASKGREPYQIMPGHIKVPHRDDLIGLEAAYKKFGGG
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain4c13 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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PDB4c13 Discovery of a first-in-class CDK2 selective degrader for AML differentiation therapy.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		T115 T137 E177
Binding residue
(residue number reindexed from 1)		T115 T137 E177
Annotation score1
Enzymatic activity
Enzyme Commision number 6.3.2.7: UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--L-lysine ligase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0016881 acid-amino acid ligase activity
GO:0047482 UDP-N-acetylmuramoyl-L-alanyl-D-glutamate-L-lysine 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4c13, PDBe:4c13, PDBj:4c13
PDBsum4c13
PubMed33664520
UniProtQ2FZP6|MURE_STAA8 UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--L-lysine ligase (Gene Name=murE)

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