Structure of PDB 3zl8 Chain A Binding Site BS01

Receptor Information
>3zl8 Chain A (length=427) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKDLLTRRFVLNSKEVREGDVFVAVKGKRFDGHDFIDEALRNGAYAIIAE
RKTVNSDRIFLVESSVDTLAKLAREKLGNFSGTVVGVTGSSGKTTTKEIL
YNLLKNKRSVFKTPGNMNTEYGLPLSILNDYKGEEILVLEMAASRPGDIA
HLCKIAPPDVAVLLNVGSAHLEFFGTRERIMETKMEIIKHSKENAIAVTL
FDDPDLRKEVPRYRNTLFFGKEGGDSVLKDWWYYEGSTIAEFEAFDSLFT
VKLSGYWNGGQLLNIAASLCVMRTLGETVDIFDLASLKTVPGRFNVREKK
GVLIVDDTYNASPEAFQTSIEALLRFPGKKFAVVGAMKELGERSKEFHEE
LGERLNVLDGVYVFLSEPEAEWIKSKKIILKSDDPEKIAKDLATRVKKGD
VVLFKASRAVRIERVLEMFEKELEKRA
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 chain3zl8 Chain A Residue 1441 [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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PDB3zl8 Mreb and Murg as Scaffolds for the Cytoplasmic Steps of Peptidoglycan Biosynthesis
Resolution1.65 Å
Binding residue
(original residue number in PDB)		S91 G92 K93 T94 T95 G260 N264 R293 D307 N310
Binding residue
(residue number reindexed from 1)		S91 G92 K93 T94 T95 G260 N264 R293 D307 N310
Annotation score5
Enzymatic activity
Enzyme Commision number 6.3.2.10: UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008766 UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanine ligase activity
GO:0016874 ligase activity
GO:0016881 acid-amino acid ligase activity
GO:0047480 UDP-N-acetylmuramoyl-tripeptide-D-alanyl-D-alanine 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:3zl8, PDBe:3zl8, PDBj:3zl8
PDBsum3zl8
PubMed23826965
UniProtQ9WY78

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