Structure of PDB 4c12 Chain A Binding Site BS01

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 IDUML
InChIInChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/t14-,15+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1
InChIKeyWXBLSQNZKMJACT-BYEZXYKXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C
CACTVS 3.385C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2CC(C(=O)NC(CCC(=O)NC(CCCCN)C(=O)O)C(=O)O)NC(=O)C(C)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C
ACDLabs 12.01O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)C(NC(=O)C(OC3C(O)C(OC(OP(=O)(OP(=O)(OCC2OC(N1C=CC(=O)NC1=O)C(O)C2O)O)O)C3NC(=O)C)CO)C)C)CCCCN
CACTVS 3.385C[CH](NC(=O)[CH](C)O[CH]1[CH](O)[CH](CO)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH]1NC(C)=O)C(=O)N[CH](CCC(=O)N[CH](CCCCN)C(O)=O)C(O)=O
FormulaC34 H55 N7 O24 P2
NameUridine 5'Diphospho N-acetyl muramoyl-L-Alanyl-D-Glutamyl-L-Lysine
ChEMBLCHEMBL1777829
DrugBank
ZINC
PDB chain4c12 Chain A Residue 1498 [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)		T28 D29 S30 R31 G44 Y45 T46 V47 S49 F52 N151 T152 E155 S179 H181 R187 Y351 R383 D406 E460
Binding residue
(residue number reindexed from 1)		T28 D29 S30 R31 G44 Y45 T46 V47 S49 F52 N151 T152 E155 S179 H181 R187 Y351 R383 D406 E460
Annotation score3
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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