Structure of PDB 8evz Chain C Binding Site BS03

Receptor Information
>8evz Chain C (length=315) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLCLDSLLNGTQDPKAFGRVAVLFGGKSAEREVSLKSGAMVLQSLLAAGV
DAFGIDVGEDLLQRLVEEKIDRAFIILHGRGGEDGSMQGLLECAGIPYTG
SGVLASALAMDKLRTKRVWLSLGLPTPDYAVLASEDDCREAAQRLGFPLI
VKPAHEGSSIGMAKVGGLDELIAAWREAARYDSQVLVEQWISGPEFTVAT
LRGQVLPAIRLGTPHTFYDYDAKYLASDTRYQVPCGLDEAKERELKELTA
RACDALGIQGWGRADVMQDAEGRFWLLEVNTAPGMTDHSLVPMAARAAGL
DFQQLVLAILADSRE
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 chain8evz Chain C Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8evz Comparative functional and structural analysis of Pseudomonas aeruginosa d-alanine-d-alanine ligase isoforms as prospective antibiotic targets.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		K113 I151 K153 G158 S160 M163 E189 W191 I192 E196 Y219 L278 E279
Binding residue
(residue number reindexed from 1)		K112 I150 K152 G157 S159 M162 E188 W190 I191 E195 Y218 L277 E278
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:8evz, PDBe:8evz, PDBj:8evz
PDBsum8evz
PubMed37581574
UniProtQ9LCT6|DDLB_PSEAE D-alanine--D-alanine ligase B (Gene Name=ddlB)

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