Structure of PDB 4c12 Chain A Binding Site BS02

Receptor Information
>4c12 Chain A (length=493) 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
TVVLASKGREPYQIMPGHIKVPHRDDLIGLEAAYKKFGGGPVD
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4c12 Chain A Residue 1499 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4c12 Specificity Determinants for Lysine Incorporation in Staphylococcus Aureus Peptidoglycan as Revealed by the Structure of a Mure Enzyme Ternary Complex.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		N112 G113 K114 T115 S116 N200 F300 N304 R335 D350 Y351 A352
Binding residue
(residue number reindexed from 1)		N112 G113 K114 T115 S116 N200 F300 N304 R335 D350 Y351 A352
Annotation score5
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:4c12, PDBe:4c12, PDBj:4c12
PDBsum4c12
PubMed24064214
UniProtQ2FZP6|MURE_STAA8 UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--L-lysine ligase (Gene Name=murE)

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