Structure of PDB 8g6p Chain A Binding Site BS01

Receptor Information
>8g6p Chain A (length=508) Species: 1797 (Mycolicibacterium thermoresistibile) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMMNLRPSDPVGASLRHLAEQVHAVPIGSVEVPDLHISGITLRSQDARRG
DLFAALAGASAHGADHAADAVARGAVAVLTDSAGATRLDGTVPAPVLVHP
NPRTVLGELAATVYGRPADRLRVIGITGTSGKTTTAYLVEAGLRAADRVP
GLIGTVGVRIDGMDEPSALTTPEAPDLQALLAVMADRGVDTVVMEVSSHA
LSLHRVDGVRFAVGGFTNLSRDHLDFHPTMADYFAAKARLFDPQAPTCAE
RSVICIDDEAGRAMLAGAHRPVSVSATGQRADWVAEDVRFAGPTAQDFTA
VDPAGVRHRLRVGLPGRFNIANCLLAVALLDAVGVSPAQAAPGLRTATVP
GRLEPVDRGQDFLALVDYAHKPGALSAVLDSLRASATGRLAVVFGAGGNR
DPGKREEMGRVAAERADLVVVTDDNPRDEDPAAIRAAIVAGAKSVAGQAQ
IVEIADRREAIDHAVRWAGAGDVVLIAGKGHESGQTRGGQTRPFDDRAEL
AAALVART
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 chain8g6p Chain A Residue 804 [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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PDB8g6p The crystal structure of Mycobacterium thermoresistibile MurE ligase reveals the binding mode of the substrate m-diaminopimelate.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		T127 S128 G129 K130 T131 T132 N216 F316 N320 R350 D365 A367 A375 V376
Binding residue
(residue number reindexed from 1)		T129 S130 G131 K132 T133 T134 N218 F318 N322 R352 D367 A369 A377 V378
Annotation score5
Enzymatic activity
Enzyme Commision number 6.3.2.13: UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005524 ATP binding
GO:0008765 UDP-N-acetylmuramoylalanyl-D-glutamate-2,6-diaminopimelate ligase activity
GO:0016874 ligase activity
GO:0016881 acid-amino acid ligase activity
GO:0046872 metal ion 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:8g6p, PDBe:8g6p, PDBj:8g6p
PDBsum8g6p
PubMed36944394
UniProtG7CMG5

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