Structure of PDB 7u35 Chain B Binding Site BS01

Receptor Information
>7u35 Chain B (length=437) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHFRIVVGLGKSGMSLVRYLARRGLPFAVVDTRENPPELATLRAQYPQVE
VRCGELDAEFLCSARELYVSPGLSLRTPALVQAAAKGVRISGDIDLFARE
AKAPIVAITGSNAKSTVTTLVGEMAVAADKRVAVGGNLGTPALDLLADDI
ELYVLELSSFQLETCDRLNAEVATVLNVSEDHMMADYHLAKHRIFRGARQ
VVVNRADALTRPLIADTVPCWSFGLNKPDFKAFGLIEEDGQKWLAFQFDK
LLPVGELKIRGAHNYSNALAALALGHAVGLPFDAMLGALKAFSGLAHRCQ
WVRERQGVSYYDDSKATNVGAALAAIEGLGADIDGKLVLLAGGDGKGADF
HDLREPVARFCRAVVLLGRDAGLIAQALGNAVPLVRVATLDEAVRQAAEL
AREGDAVLLSPACASLDMFKNFEERGRLFAKAVEELA
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 chain7u35 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7u35 Crystal Structure of UDP-N-acetylmuramoylalanine--D-glutamate ligase (MurD) from Pseudomonas aeruginosa PAO1 in complex with ADP
Resolution1.95 Å
Binding residue
(original residue number in PDB)		N118 A119 K120 S121 T122 H274 N278 R309 D324 K326 A327 A332 A335
Binding residue
(residue number reindexed from 1)		N112 A113 K114 S115 T116 H263 N267 R298 D313 K315 A316 A321 A324
Annotation score5
Enzymatic activity
Enzyme Commision number 6.3.2.9: UDP-N-acetylmuramoyl-L-alanine--D-glutamate ligase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008764 UDP-N-acetylmuramoylalanine-D-glutamate ligase activity
GO:0016874 ligase activity
GO:0016881 acid-amino acid 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:7u35, PDBe:7u35, PDBj:7u35
PDBsum7u35
PubMed
UniProtQ9HVZ9|MURD_PSEAE UDP-N-acetylmuramoylalanine--D-glutamate ligase (Gene Name=murD)

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