Structure of PDB 8evw Chain B Binding Site BS01

Receptor Information
>8evw Chain B (length=326) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLKVAVLFGGSSEERDVSIASGAQVIQALRSAGHQVLAVDTASGLLGAEE
ERRLLASKVKEVPPDSDSLAILSAGELAGVDVFFLALHGGTGEDGTLQAL
LDAGGFAYTGSGHLASAMAMDKDVAKRLFLAAGVETASWLMAPASEEEVR
EQLGFPLVVKPNSQGSTVGLSIVHSQAELQPAIELAGRYGDEVMLERFVA
GREVTVGVLDDQALPVGEILLGGQEVFDYEHKYQAGAVREVFPADLPPAI
AAEAQRLALKVHRALKLSGYSRTDFRLDEQGRLWCLEVNTLPGMTATSLL
PQAAAAAGIGFAELCERICRLGIERC
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8evw Chain B Residue 601 [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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PDB8evw Comparative functional and structural analysis of Pseudomonas aeruginosa d-alanine-d-alanine ligase isoforms as prospective antibiotic targets.
Resolution1.22 Å
Binding residue
(original residue number in PDB)		K134 V170 K172 G177 S178 T179 L182 E208 F210 V211 E215 V238 F239 K244 D286 R288 L298 E299
Binding residue
(residue number reindexed from 1)		K122 V158 K160 G165 S166 T167 L170 E196 F198 V199 E203 V226 F227 K232 D274 R276 L286 E287
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8evw, PDBe:8evw, PDBj:8evw
PDBsum8evw
PubMed37581574
UniProtQ9HWI0|DDLA_PSEAE D-alanine--D-alanine ligase A (Gene Name=ddlA)

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