Structure of PDB 8evx Chain B Binding Site BS01

Receptor Information
>8evx Chain B (length=305) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKLKVAVLFGGSSEERDVSIASGAQVIQALRSAGHQVLAVDTASGLLGAE
EERGELAGVDVFFLALHGGTGEDGTLQALLDAGGFAYTGSGHLASAMAMD
KDVAKRLFLAAGVETASWLMAPASEEEVREQLGFPLVVKPNSQGSTVGLS
IVHSQAELQPAIELAGRYGDEVMLERFVAGREVTVGVLDDQALPVGEILL
GGQEVFDYEHKYQAGAVREVFPADLPPAIAAEAQRLALKVHRALKLSGYS
RTDFRLDEQGRLWCLEVNTLPGMTATSLLPQAAAAAGIGFAELCERICRL
GIERC
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 chain8evx Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8evx Comparative functional and structural analysis of Pseudomonas aeruginosa d-alanine-d-alanine ligase isoforms as prospective antibiotic targets.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		K134 V170 K172 G177 T179 L182 E208 F210 V211 E215 V238 F239 R288 L298 E299
Binding residue
(residue number reindexed from 1)		K101 V137 K139 G144 T146 L149 E175 F177 V178 E182 V205 F206 R255 L265 E266
Annotation score5
Enzymatic activity
Enzyme Commision number 6.3.2.4: D-alanine--D-alanine ligase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005524 ATP binding
GO:0008716 D-alanine-D-alanine ligase activity
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0071555 cell wall organization
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8evx, PDBe:8evx, PDBj:8evx
PDBsum8evx
PubMed37581574
UniProtQ9HWI0|DDLA_PSEAE D-alanine--D-alanine ligase A (Gene Name=ddlA)

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