Structure of PDB 5ubk Chain A Binding Site BS01

Receptor Information
>5ubk Chain A (length=709) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANAIAVGSERSADGKGMLLANPHFPWNGAMRFYQMHLTIPGRLDVMGASL
PGLPVVNIGFSRHLAWTHTVDTSSHFTLYRLALDPKDPRRYLVDGRSLPL
EEKSVAIEVRGADGKLSRVEHKVYQSIYGPLVVWPGKLDWNRSEAYALRD
ANLENTRVLQQWYSINQASDVADLRRRVEALQGIPWVNTLAADEQGNALY
MNQSVVPYLKPELIPACAIPQLVAEGLPALQGQDSRCAWSRDPAAAQAGI
TPAAQLPVLLRRDFVQNSDDSAWLTNPASPLQGFSPLVSQEKPIGPRARY
ALSRLQGKQPLEAKTLEEMVTANHVFSADQVLPDLLRLCRDNQGEKSLAR
ACAALAQWDRGANLDSGSGFVYFQRFMQRFAELDGAWKEPFDAQRPLDTP
QGIALDRPQVATQVRQALADAAAEVEKSGIPDGARWGDLQVSTRGQERIA
IPGGDGHFGVYNAIQSVRKGDHLEVVGGTSYIQLVTFPEEGPKARGLLAF
SQSSDPRSPHYRDQTELFSRQQWQTLPFSDRQIDADPQLQRLSIREGGLA
ADIRWTAYGVPHIRAKDERGLGYGIGYAYARDNACLLAEEIVTARGERAR
YFGSEGKSSAELDNLPSDIFYAWLNQPEALQAFWQAQTPAVRQLLEGYAA
GFNRFLREADGKTTSCLGQPWLRAIATDDLLRLTRRLLVEGGVGQFADAL
VAAAPPGAE
Ligand information
Ligand ID83M
InChIInChI=1S/C34H54N6O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-30(43)38-27(34(46)47)18-19-31(44)39-28(22-24-14-16-25(41)17-15-24)32-36-21-20-26(40-32)33(45)37-23-29(35)42/h14-17,26-28,41H,2-13,18-23H2,1H3,(H2,35,42)(H,36,40)(H,37,45)(H,38,43)(H,39,44)(H,46,47)/t26-,27-,28+/m0/s1
InChIKeyDGAYEIHJKULBKL-HZFUHODCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCC(=O)NC(CCC(=O)NC(Cc1ccc(cc1)O)C2=NCCC(N2)C(=O)NCC(=O)N)C(=O)O
CACTVS 3.385CCCCCCCCCCCCCC(=O)N[CH](CCC(=O)N[CH](Cc1ccc(O)cc1)C2=NCC[CH](N2)C(=O)NCC(N)=O)C(O)=O
ACDLabs 12.01C(CCCCCCCC(NC(C(=O)O)CCC(=O)NC(Cc1ccc(O)cc1)C=2NC(C(NCC(N)=O)=O)CCN=2)=O)CCCCC
CACTVS 3.385CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@H](Cc1ccc(O)cc1)C2=NCC[C@H](N2)C(=O)NCC(N)=O)C(O)=O
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@H](Cc1ccc(cc1)O)C2=NCC[C@H](N2)C(=O)NCC(=O)N)C(=O)O
FormulaC34 H54 N6 O7
NameN-[(1R)-1-{(6S)-6-[(2-amino-2-oxoethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl]-N~2~-tetradecanoyl-L-glutamine
ChEMBL
DrugBank
ZINCZINC000584905359
PDB chain5ubk Chain A Residue 801 [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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PDB5ubk Circular Permutation Reveals a Chromophore Precursor Binding Pocket of the Siderophore Tailoring Enzyme PvdQ
Resolution2.55 Å
Binding residue
(original residue number in PDB)		A1 H23 F24 V70 W162 D269 G295 P296 R297 H457
Binding residue
(residue number reindexed from 1)		A1 H23 F24 V70 W162 D269 G295 P296 R297 H457
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A1 H23 V70 D269 T479
Catalytic site (residue number reindexed from 1) A1 H23 V70 D269 T479
Enzyme Commision number 3.5.1.97: acyl-homoserine-lactone acylase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016811 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in linear amides
Biological Process
GO:0017000 antibiotic biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5ubk, PDBe:5ubk, PDBj:5ubk
PDBsum5ubk
PubMed
UniProtQ9I194|PVDQ_PSEAE Acyl-homoserine lactone acylase PvdQ (Gene Name=pvdQ)

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