Structure of PDB 7ti7 Chain A Binding Site BS01

Receptor Information
>7ti7 Chain A (length=442) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLKVVAGLGISGVSAVNFLHEQGYQVAVTDSRPTPPGHDQIPAGVKTSFG
QLDQELLLQAEEIILSPGLAPQLPEIQAAIAKGISVVGDIQLLRRATDVP
IVAITGSNAKSTVTTLIGLMAKDAGKKVAVGGNLGRPALDLLKDQPELLV
LELSSFQLETTSHLNAEVAVVLNMSEDHLDRHGNMLGYHQAKHRIFQGAK
KVVFNRDDALSRPLVPDTTPMQSFGLNAPDLNQYGVLRDADGTLWLARGL
QRLIKSSDLYIQGMHNVANALACLALGEAIGLPMESMLETLKQFKGLEHR
CEYVKTVHDVRYYNDSKGTNVGATLAAIDGLGAAIEVKKGKVALILGGQG
KGQDFGPLRSSIEKYAKVVVLIGEDAPVIEQAIQGATKILHAATLKEAVE
LCQRETQAEDVVLLSPACASFDMFKSYNDRGQQFVACVNSLV
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 chain7ti7 Chain A Residue 500 [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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PDB7ti7 Crystal Structure of UDP-N-acetylmuramoylalanine-D-glutamate ligase from Acinetobacter baumannii AB5075-UW in complex with ADP
Resolution1.5 Å
Binding residue
(original residue number in PDB)		N114 A115 K116 S117 T118 H271 N275 R306 D321 K323 G324 A329 A332
Binding residue
(residue number reindexed from 1)		N108 A109 K110 S111 T112 H265 N269 R300 D315 K317 G318 A323 A326
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:7ti7, PDBe:7ti7, PDBj:7ti7
PDBsum7ti7
PubMed
UniProtB7H1N2|MURD_ACIB3 UDP-N-acetylmuramoylalanine--D-glutamate ligase (Gene Name=murD)

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